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1 hit(s) found in 0.06 seconds
Search term: FBPFZTCFMRRESA-UHFFFAOYAI
Found by InChIKey (full match)
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Links & References
Isabel Dorronsoro, Antonio Chana, Ma Inés Abasolo, Ana Castro, Carmen Gil, Manfred Stud, Ana Martinez, Dr..
CODES/Neural Network Model: a Useful Tool for in Silico Prediction of Oral Absorption and Blood-Brain Barrier Permeability of Structurally Diverse Drugs, QSAR Comb. Sci., 2004, 23(2-3), 89-98.
28 compounds and their % Bioavailable values are given in a table in the paper. "L-Dopa" was retrieved as Levodopa and "alpha-methyldopa" was retrieved as "Methyldopa" from ChemIDplus.
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Katrin Palm, Patric Stenberg, Kristina Luthman, and Per Artursson.
Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans, Pharm. Res. 1997, 14 (5), 568-571.
A total of 20 drugs and their oral drug absorption in humans (FA) values taken from the table given in the paper. "Phenazone" was retrieved as "Antipyrine" from ChemIDplus. In paper, values were given as ± s.d. In AMP file only the value (and not its s.d.) taken as end-point for modeling.
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Oprea, T. I. and Gottfries, J..
Toward Minimalistic Modeling of Oral Drug Absorption, J. Mol. Graphics Modell. 1999, 17 (5-6), 261-274
"The data set consists of 85 compounds, for which Wessel and co-workers gathered %HIA values from the literature. Sixteen of these 85 structures have Caco-2 cell permeability data, originating from Artursson and Karlsson that were used in the QSAR models proposed by Van de Waterbeemd et. al. and by Norinder et. al. In addition, Yazdanian et. al. reported Caco-2 cell permeability data for 29 of these 85 structures. Thus, three experimental measures were used to derive our QSAR model".
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Anwar M. Ghuloum, Carleton R. Sage, and Ajay N. Jain.
Molecular Hashkeys: A Novel Method for Molecular Characterization and Its Application for Predicting Important Pharmaceutical Properties of Molecules, J. Med. Chem. 1999, 42(10), 1739 - 1748
20 drugs and their Fraction Absorbed (%) values have been obtained from a table in the paper.
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51 compounds and their % Absorbed values have been provided in the paper. For some compounds the values have either not been given or indicated as irregular/poor/erratic/rapidly metabolized. THe datasets are available from QSAR World: http://www.qsarworld.com/qsar-datasets-yazdanian.php
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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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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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Oleg A. Raevsky, Valery I. Fetisov, Ellen P. Trepalina, James W. McFarland, and Klaus-J. Schaper.
Quantitative Estimation of Drug Absorption in Humans for Passively Transported Compounds on the Basis of Their Physico-chemical Parameters, Quant. Struct.-Act. Relat. 2000, 19 (4), 366-374
Absorption Fraction (FA) values have been given for 32 compounds. These have been picked by the authors from Palm et. al. and Kansy et. al. averaging values for common compounds.
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Patric Stenberg, Ulf Norinder, Kristina Luthman, and Per Artursson.
Experimental and Computational Screening Models for the Prediction of Intestinal Drug Absorption, J. Med. Chem. 2001, 44(12), 1927 - 1937
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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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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
mannitol
[Wiki]
1,2,3,4,5,6-Hexanehexol
1,2,3,4,5,6-Hexanhexol
69-65-8
[RN]
hexitol
(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
3,3'-Oxydi(1,2-propanediol)
50-70-4
[RN]
ALEXITOL SODIUM
alpha,alpha'-Diglycerol
More...
Bis(2,3-dihydroxypropyl) ether
Cholaxine
D-9500
DAG
D-Hexane-1,2,3,4,5,6-hexaol
D-mannitol
Dulcite
Dulcitol
Dulcose
Euonymit
galactitol
Gulitol
Hexahydric alcohol
Hexane-1,2,3,4,5,6-hexaol
Hexane-1,2,3,4,5,6-hexaol(mannitol)
iditol
iso-sorbide
Melampyrin
Melampyrit
Sorbicolan
Sorvilande
Syn M.D.
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: |
-4.67
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
-4.67
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ACD/LogD (pH 7.4): |
-4.67
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|
ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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|
ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
6
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#H bond donors: |
6
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#Freely Rotating Bonds: |
11
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Polar Surface Area: |
55.38
Å2
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Index of Refraction: |
1.597
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Molar Refractivity: |
38.89
cm3
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Molar Volume: |
114.1
cm3
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Polarizability: |
15.41
10-24cm3
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Surface Tension: |
99.8
dyne/cm
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Density: |
1.596
g/cm3
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Flash Point: |
292.5
°C
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Enthalpy of Vaporization: |
87.81
kJ/mol
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Boiling Point: |
494.9
°C at 760 mmHg
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Vapour Pressure: |
7.22E-12
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -3.01
Log Kow (Exper. database match) = -2.20
Exper. Ref: Sangster (1994)
Log Kow (Exper. database match) = -3.10
Exper. Ref: Hansch,C et al. (1995)
Log Kow (Exper. database match) = -2.47
Exper. Ref: Sangster (1994)
Log Kow (Exper. database match) = -3.10
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 389.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method)
MP (exp database): 189.5 deg C
BP (exp database): 290-295 @ 3.5 mm Hg deg C
Subcooled liquid VP: 6.94E-008 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): 1e+006
log Kow used: -3.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.75e+006 mg/L (30 deg C)
Exper. Ref: MULLIN,JW (1972)
Water Sol (Exper. database match) = 2.16e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 3.1e+004 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 2750000.00
Exper. Ref: MULLIN,JW (1972)
Wat Sol (Exper. database match) = 216000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 31000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.26E-013 atm-m3/mole
Group Method: 2.94E-029 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.140E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.10 (exp database)
Log Kaw used: -10.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6132
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7564 (days )
Biowin4 (Primary Survey Model) : 4.3616 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0331
Biowin6 (MITI Non-Linear Model): 0.9771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0212
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.25E-006 Pa (6.94E-008 mm Hg)
Log Koa (Koawin est ): 7.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.324
Octanol/air (Koa) model: 6.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.921
Mackay model : 0.963
Octanol/air (Koa) model: 0.000526
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.9721 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.568 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
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 = 0.500 (BCF = 3.162)
log Kow used: -3.10 (expkow database)
Volatilization from Water:
Henry LC: 7.26E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.088E+009 hours (4.535E+007 days)
Half-Life from Model Lake : 1.187E+010 hours (4.948E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0042 5.14 1000
Water 26.8 55.9 1000
Soil 73.2 112 1000
Sediment 0.0344 503 0
Persistence Time: 123 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 12, 0, 0, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.56 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.09 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.02 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.01 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
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