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Search term: LNEPOXFFQSENCJ-UHFFFAOYAL
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Haloperidol is a typical antipsychotic. It is in the butyrophenone class of antipsychotic medications and has pharmacological effects similar to the phenothiazines.
Haloperidol is an older antipsychotic used in the treatment of schizophrenia and, more acutely, in the treatment of acute psychotic states and delirium. A long-acting decanoate ester is used as a long acting injection given every 4 weeks to people with schizophrenia or related illnesses who have a poor compliance with medication and suffer frequent relapses of illness, or to overcome the drawbacks inherent to its orally administered counterpart that burst dosage increases risk or intensity of side effects. In some countries this can be involuntary under Community Treatment Orders.
Haloperidol is sold under the tradenames Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol (Germany), Einalon S, Eukystol, Haldol, Halosten, Keselan, Linton, Peluces, Serenace, Serenase, and Sigaperidol. In medical slang, haloperidol is occasionally called vitamin H.
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Links & References
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Kenneth E. Thummel and Danny D. Shen.
Percentage Binding in Plasma, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Bound in Plasma' (%) values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Bound in Plasma' values indicated for them have been provided in the files here.
Structures (and values) for Clavulanate (22), Heparin (Extensive), Lithium (0), Mycophenolate (MPA: 97.5), Prednisolone (90-95 (<200 ng/ml), ~70(>1 microgm/ml)) and Rapacuronium (50-88) have not been provided here.
In all, 280 drugs and their 'Bound in Plasma' values (%) are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Peak Time, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Peak-Time' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in hours unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Peak-Time' values indicated for them have been provided in the files here.
Structures (and values) for Clavulanate (1.3), Enoxaparin (3), Epoetin Alfa (SC: 18, IP:12), Etanercept (SC-SD:72(48-96)), Filgrastim (4-5.8), Heparin (3), Interferon Alfa (IM:3.8,SC:7.3), Interferon Beta (SC:1-8), Lithium (IR:0.5-3, SR:2-6), Mycophenolate (MPA: 1.1-2.2), Prednisolone (1.5+-0.5), Sargramostim (A,SC: 1-3, C,SC:1.5-4) and Streptokinase (0.9+-0.21) have not been provided here.
In all, 270 drugs and their 'Peak-Time' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Urinary Excretion, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
Urinary Excretion (%) values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had Urinary Excretion values indicated for them have been provided in the files here.
Structures (and values) for Alteplase (t-PA) (Low), Clavulanate (43+-14), Enoxaparin (43), Epoetin alfa (<3), Etanercept (Negligible), Heparin (Negligible), Lithium (95+-15), Mycophenolate (MPA: <1), Prednisolone (26+-9), Rapacuronium (6-22) and Streptokinase (0) have not been provided here.
In all, 297 drugs and their Urinary Excretion values (%) are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Volume of Distribution, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Volume of Distribution' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in liters/kg units unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Volume of Distribution' values indicated for them have been provided in the files here.
Structures (and values) for Alteplase (t-PA) (0.10+-0.01), Clavulanate (0.21+-0.05), Enoxaparin (0.12+-0.04), Epoetin Alfa (0.033+-0.013 (0.033-0.075)), Etanercept (0.11), Filgrastim (0.15), Heparin (0.058+-0.11) +- 0.1), Infliximab (0.043). Interferon Alfa (0.40+-0.19), Interferon Beta (2.9+-1.8), Lithium (0.66+-0.16), Mycophenolate (MPA: 3.6+-4), Prednisolone (0.42+-0.11), Rapacuronium (0.2-0.5), Sargramostim (A: -, C:2(0.4-18) liters/(m.m)) and Streptokinase (0.08+-0.04) have not been provided here.
In all, 284 drugs and their 'Volume of Distribution' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Peak Concentration, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Peak-Concentrations' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. The units are indicated along with the values. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table.
Structures (and values) for Alteplase (t-PA) (973+-133 ng/ml), Clavulanate (2.8 micro g/ml), Enoxaparin (ACLM: 145+-45 ng/ml, BCLM: 414+-87 ng/ml), Epoetin Alfa (SC: 176+-75 U/l, IP: 375+-123 U/l), Etanercept (IV:2.32 micro-g/ml, SC-SD:1.2 micro-g/ml, SC-MD 3 micro-g/ml), Filgrastim (SC: 4 and 49 ng/ml), Heparin (70+-39 ng/ml), Infliximab (118 micro-g/ml), Interferon Alfa (IV: ~13 ng/ml, IM: 2.0 (1.5-2.6) ng/ml, SC: 1.7 (1.2-2.3) ng/ml), Interferon Beta (IV: 1491+-659 IU/ml, SC: 40+-20 IU/ml), Lithium (IR: 1-2 mM, SR: 0.7-1.2 mM), Mycophenolate (MPA: 8-19 micro-g/ml), Prednisolone (458+-150 ng/ml), Rapacuronium (6-20 micro-g/ml), Sargramostim (A, IV: 5ng/ml, A, SC: 1.5 ng/ml, C, IV: 100 ng/ml, C, SC: 10 ng/ml) and Streptokinase (188+-58 IU/ml) have not been provided here.
In all, 304 drugs and their 'Peak-Concentration' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Clearance , "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
'Clearance' values have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. These are in (ml/min/kg) units unless otherwise indicated. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had 'Clearance' values indicated for them have been provided in the files here.
Structures (and values) for Alteplase (t-PA) (10+-4), Clavulanate (3.6+-1.0), Enoxaparin (0.3+-0.1), Epoetin Alfa (0.047+-0.017 (0.047-0.092)), Etanercept (0.02), Filgrastim (0.5-0.7), Heparin (1/(0.65 + 0/0.008D) +- 0.1), Interferon Alfa (2.8+-0.6), Interferon Beta (13+-5), Lithium (0.35+-0.11), Mycophenolate (MM: 120-163, MPA: 2.5+-0.4), Prednisolone (1.0+-0.16), Rapacuronium (7-11), Sargramostim (A: 420 ml/min/(m.m), C:49(15-118) ml/min/(m.m)) and Streptokinase (1.7+-0.7) have not been provided here.
In all, 301 drugs and their 'Clearance' values are given in the files here.
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Kenneth E. Thummel and Danny D. Shen.
Percentage Oral Availability, "Goodman & Gilman's The Pharmacological Basis of Therapeutics", 10/e, Ed. by Joel G. Hardman, Lee E. Limbird and Alfred Goodman Gilman, McGraw-Hill, pp. 1917-2023
Availability (Oral) % have been taken from the Table A-II-1 given in Appendix II of the above mentioned reference. Users are requested to go through the comments associated with these values, which have been given as footnotes in the table. Only drugs that had Availability values indicated for them have been provided in the files here.
Structures (and values) for Clavulanate (75+-21), Enoxaparin (SC: 92), Epoetin alfa (SC: 22 (11-36), IP: 3 (1-7)), Etanercept (SC: 58), Filgrastim (SC: 49+-9), Interferon alfa (IM: 80-83, SC: 90), Interferon beta (SC: 51+-17), Lithium (100), Mycophenolate (MM: ~0, MPA: 94) and Prednisolone (82+-13) have not been provided here.
In all, 242 drugs and their Availability (Oral) % are given in the files here.
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The aim of the present study is to evaluate the quantitative contribution of passive permeability to P-glycoprotein-mediated (P-gp-mediated) efflux and the functional activity of P-gp in determining intestinal absorption of drugs, and demonstrate the relationship between efflux parameters and intestinal permeability. The associated datasets are available on QSAR world at: http://www.qsarworld.com/qsar-datasets-varma.php
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The authors describe the Tapplication of genetic programming, an evolutionary computing method, to predicting whether small molecules will block the HERG cardiac potassium channel. Models based on a molecular fragment-based descriptor set achieve an accuracy of 85–90% in predicting whether the IC50 of a ‘blind’ set of compounds is <1 μM. The datasets are available from QSAR World at http://www.qsarworld.com/qsar-datasets-bains.php
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A combination of D-optimal onion design and hierarchical partial least squares modelling was applied to construct a global model of hERG blockade in order to maximize the applicability domain of the model and to enhance its interpretability. Additionally, easily interpretable hERG specific fragment-based descriptors were developed. The data can be downloaded from QSAR World here: http://www.qsarworld.com/qsar-datasets-gavaghan.php
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Presented herein is a naive Bayes classifier to categorize hERG blockers into active and inactive classes, by using a universal, generic molecular descriptor system. The naive Bayes classifier was built from a training set containing 1979 corporate compounds, and exhibited an ROC accuracy of 0.87. The model was validated on an external test set of 66 drugs, of which 58 were correctly classified. The dataset is available from QSAR World: http://www.qsarworld.com/qsar-datasets-sun.php
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68 Compounds and their hERG pIC50 values have been provided in the paper."A-56268" was retrieved as "Clarithromycin" and "Hismanal" as "Astemizole" from ChemIDPlus. "RP-58866" was not found at ChemIDPlus. Thus, 67 compounds and their pIC50 values have been provided here. The compounds used as a 'test set' have been labelled so in the AMP file. The dataset is available from the QSAR World website: http://www.qsarworld.com/qsar-datasets-keseru.php
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The blockade of HERG K+ channels is one of the most important molecular mechanisms through which QT-prolonging drugs increase cardiac action potential duration. Since QT prolongation is one of the most undesirable side effects of drugs, the authors first tried to identify the minimum set of molecular features responsible for this action and then attempted to develop a quantitative model correlating the 3D stereoelectronic characteristics of the molecules with their HERG blocking potency. The datasets can be downloaded from QSAR World here: http://www.qsarworld.com/qsar-datasets-cavalli.php
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We have collated literature data for 99 diverse hERG inhibitors to generate Kohonen maps, Sammon maps, and recursive partitioning models. Our aim was to investigate whether these computational models could be used either individually or together in a consensus approach to predict the binding of a prospectively selected test set of 35 diverse molecules and at the same time to offer further insights into hERG inhibition. The recursive partitioning model provided a quantitative prediction, which was markedly improved when Tanimoto similarity was included as a filter to remove molecules from the test set that were too dissimilar to the training set (r2 = 0.83, Spearman rho = 0.75, p = 0.0003 for the 18 remaining molecules, >0.77 similarity).The datasets can be downloaded from the WSAR world pages: http://www.qsarworld.com/qsar-datasets-ekins.php
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275 drugs and their human oral bioavalability values have been given in the supplementary material of the paper. These values have in turn been taken from Goodman & Gilman's The Pharmacological Basis of Therapeutics, VIII and X Editions. The datasets are available from the QSAR World pages: http://www.qsarworld.com/qsar-datasets-veber.php
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Using descriptors which have clear physicochemical meanings and are familiar to medicinal chemists, the authors carried out 2D-quantitative structure−activity relationship (2D-QSAR) studies on 104 HERG channel blockers with diverse structures collected from the literature, and formulated interpretable models to guide chemical-modification studies and virtual screening. The links to the dataset are on QSAR world at this URL: http://www.qsarworld.com/qsar-datasets-niwa.php
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A diverse set of 90 compounds with hERG IC50 inhibition data was collected from literature references. Fragment-based QSAR descriptors and three different statistical methods, support vector regression, partial least squares, and random forests, were employed to construct QSAR models for hERG binding affinity. Important fragment descriptors relevant to hERG binding affinity were identified through an efficient feature selection method based on sparse linear support vector regression. The support vector regression predictive model built upon selected fragment descriptors outperforms the other two statistical methods in this study, resulting in an r2 of 0.912 and 0.848 for the training and testing data sets, respectively. The following URL can access the datasets at the QSAR world pages: http://www.qsarworld.com/qsar-datasets-song.php
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Robert A. Pearlstein, Roy J. Vaz, Jiesheng Kang, Xiao-Liang Chen, Maria Preobrazhenskaya, Andrey E. Shchekotikhin, Alexander M. Korolev, Ludmila N. Lysenkova, Olga V. Miroshnikova, James Hendrix and David Rampe.
Characterization of HERG Potassium Channel Inhibition, Bioorg. & Med. Chem. Lett. 2003, 13(10), 1829-1835.
The URL link is to the dataset on QSAR World.
Data consisting of sertindole analogues and structurally diverse inhibitors has been given in the paper along with the IC50 (nM) values. The analogues were drawn using the structure of sertindole while other compounds were downloaded from ChemIDplus. Note that the structure of haloperidol, cisapride and verapamil is different as given in the paper versus that downloaded from ChemIDplus.
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This URL links to the dataset on QSAR world
Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper.
In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB
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Gilles Klopman, Liliana R. Stefan and Roustem D. Saiakhov.
ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans, Eur. J. Pharm. Sci. 2002, 17 (4-5), 253-263
A total of 50 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. "Flucloxacillin" was retrieved as "Floxacillin" from ChemIDplus. "Azimilide" had to be drawn as structure was not available for download from ChemIDplus (though it was depicted there).
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Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa.
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.
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Franco Lombardo, R. Scott Obach, Marina Y. Shalaeva, and Feng Gao.
Prediction of Human Volume of Distribution Values for Neutral and Basic Drugs. 2. Extended Data Set and Leave-Class-Out Statistics, J. Med. Chem., 2004, 47(5), 1242-1250
In all, 120 compounds, their VDss (volume-of-distribution in steady-state) Fu (fraction unbound in human plasma) values have been given. The same have been provided here in .sdf and .txt files.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1-Butanone, 4-[4- (4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-
1-butanone, 4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-
4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone
4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-onato(2-)
4-[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
4-[4-(4-chlorophényl)-4-hydroxypipéridin-1-yl]-1-(4-fluorophényl)butan-1-one
4-[4-(4-Chlorphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorphenyl)butan-1-on
4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyrophenone
Bioperidolo
Butyrophenone, 4-[4- (p-chlorophenyl)-4-hydroxypiperidino]-4'-fluoro-
More...
Halosten
Sigaperidol
Aloperidon
Apo-Haloperidol
Dozix
Haldol La
Halidol
Halol
[Wiki]
Haloperido
Haloperidol Intensol
Halopidol
Novo-Peridol
Pekuces
Peridol
Pms Haloperidol
52-86-8
.gamma.-[4-(p-Chlorphenyl)-4-hydroxpiperidino]-p-fluorbutyrophenon e
1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine
1-Butanone, 4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-
200-155-6
[EINECS/ELINCS]
331267
[Beilstein]
337376-15-5
[RN]
4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone
4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone
4-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone
4-(4-Hydroxy-4'-chloro-4-phenylpiperidino)-4'-fluorobutyrophenone
4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one
4-[4-(4-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone
4-[4-(para-Chlorophenyl)-4-hydroxypiperidino]-4'-fluorobutyropheno ne
4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone
4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone
4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone
4'-Fluoro-4-(4-hydroxy-4-p-chlorophenylpiperidino)butyrophenone
4'-Fluoro-4-[4-hydroxy-4-(4'-chlorophenyl)piperidino]butyrophenone
5-21-02-00377 (Beilstein Handbook Reference)
[Beilstein]
52-86-8
[RN]
Aldo
Aloperidin
Aloperidol
Aloperidolo
Aloperidolo [DCIT]
Brotopon
Butyrophenone, 4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-4'-fluoro-
Butyrophenone, 4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-
CAS-52-86-8
CID3559
D006220
Dozic
Einalon S
Eukystol
Fortunan
Galoperidol
gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone
gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorbutyrophenone
gamma-(4-(p-Chlorophenyl)-4-hydroxypiperidino)-p-fluorobutyrophenone
Haldol
[Wiki]
Haldol (TN)
HALDOL SOLUTAB
Halojust
Halopal
Haloperidol
[Wiki]
Haloperidol (JP15/USP)
Haloperidol [USAN:BAN:INN:JAN]
haloperidolum
[Latin]
Halopoidol
Keselan
Lealgin compositum
Linton
[Wiki]
McN-JR-1625
Mixidol
Peluces
Pernox
Serenace
Serenase
Serenelfi
Sernas
Sernel
Ulcolind
Uliolind
Vesalium
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
3.01
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# of Rule of 5 Violations: |
0
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|
ACD/LogD (pH 5.5): |
0.38
|
ACD/LogD (pH 7.4): |
2.05
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
12.61
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|
ACD/KOC (pH 5.5): |
2.42
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ACD/KOC (pH 7.4): |
113.91
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|
#H bond acceptors: |
3
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
7
|
Polar Surface Area: |
29.54
Å2
|
|
Index of Refraction: |
1.58
|
Molar Refractivity: |
101.01
cm3
|
|
Molar Volume: |
303.2
cm3
|
Polarizability: |
40.04
10-24cm3
|
|
Surface Tension: |
47.9
dyne/cm
|
Density: |
1.239
g/cm3
|
|
Flash Point: |
273.8
°C
|
Enthalpy of Vaporization: |
84.63
kJ/mol
|
|
Boiling Point: |
529
°C at 760 mmHg
|
Vapour Pressure: |
5.07E-12
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.20
Log Kow (Exper. database match) = 4.30
Exper. Ref: El Tayar,N et al. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 460.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method)
MP (exp database): 151.5 deg C
Subcooled liquid VP: 2.91E-009 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.343
log Kow used: 4.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 14 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 116.98 mg/L
Wat Sol (Exper. database match) = 14.00
Exper. Ref: MERCK INDEX (1996)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.26E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.940E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (exp database)
Log Kaw used: -12.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8062
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2656 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6899 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0109
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5327
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.88E-007 Pa (2.91E-009 mm Hg)
Log Koa (Koawin est ): 16.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.73
Octanol/air (Koa) model: 5.3E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.1371 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.105 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.285E+004
Log Koc: 4.109
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.771 (BCF = 59.02)
log Kow used: 4.30 (expkow database)
Volatilization from Water:
Henry LC: 2.26E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.023E+010 hours (2.093E+009 days)
Half-Life from Model Lake : 5.479E+011 hours (2.283E+010 days)
Removal In Wastewater Treatment:
Total removal: 45.27 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.83 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.72e-006 2.21 1000
Water 3.77 4.32e+003 1000
Soil 92.7 8.64e+003 1000
Sediment 3.51 3.89e+004 0
Persistence Time: 8.37e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 1, 2, 8, 8, 6, 0, 12, 0, 1, 1, 0, 6, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
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