|
1 hit(s) found in 0.04 seconds
Search term: PNVNVHUZROJLTJ-UHFFFAOYAJ
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
5454
|
|
Empirical Formula: |
C17H27NO2
|
|
Molecular Weight: |
277.4018
|
|
Nominal Mass: |
277
Da
|
|
Average Mass: |
277.4018
Da
|
|
Monoisotopic Mass: |
277.204179
Da
|
|
|
|
Systematic Name: |
1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
|
|
SMILES: |
OC2(C(c1ccc(OC)cc1)CN(C)C)CCCCC2
|
|
InChI: |
InChI=1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
|
|
InChIKey: |
PNVNVHUZROJLTJ-UHFFFAOYAJ
|
|
Std. InChI: |
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
|
|
Std. InChIKey: |
PNVNVHUZROJLTJ-UHFFFAOYSA-N
|
Venlafaxine ( Effexor, Efexor, Alventa, Argofan, Trevilor) is an arylalkanolamine serotonin-norepinephrine reuptake inhibitor (SNRI). First introduced by Wyeth in 1993, it is licensed for the treatment of major depressive disorder (MDD), as an anxiolytic, and comorbid indications. In 2007, venlafaxine was the sixth most commonly prescribed antidepressant on the U.S. retail market, with 17.2 million prescriptions. In children and adolescents, venlafaxine (like other anti-depressants) has a potential to increase suicidal thoughts, attempts and events of self-harm.
Read more... or Edit at Wikipedia...
Links & References
|
|
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.
|
|
|
|
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.
|
|
|
|
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.
|
|
|
|
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.
|
|
|
|
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.
|
|
|
|
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.
|
|
|
|
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.
|
|
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
|
|
Zhao YH, Abraham MH, Le J, Hersey A, Luscombe CN, Beck G, Sherborne B, and Cooper I.
Rate-limited Steps of Human Oral Absorption and QSAR Studies, Pharm Res., 2002, 19(10), 1446-57
|
|
|
|
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.
|
|
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(±)-1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
(±)-1-[a-[(Dimethylamino)methyl]-p-methoxybenzyl]cyclohexanol
1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
1-{2-(dimethylamino)-1-[4-(methyloxy)phenyl]ethyl}cyclohexanol
cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-
Efectin
[Wiki]
Efexor
[Wiki]
Effexor
Effexor XR
N,N-Dimethyl-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethylamine
More...
Trevilor
Venlafexine
Venlafaxin
93413-69-5
26303-90-2
[RN]
337376-15-5
[RN]
4234848
[Beilstein]
93413-69-5
[RN]
99300-78-4
[RN]
99300-78-4, 93413-69-5
99300-78-4, 93413-69-5 [venlafaxine]
Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, (+-)-
Elafax
venlafaxina
[Spanish]
Venlafaxine
[Wiki]
Venlafaxine HCl
venlafaxinum
[Latin]
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
2.91
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
-0.08
|
ACD/LogD (pH 7.4): |
1.19
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1.84
|
|
ACD/KOC (pH 5.5): |
1
|
ACD/KOC (pH 7.4): |
17.49
|
|
#H bond acceptors: |
3
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
6
|
Polar Surface Area: |
21.7
Å2
|
|
Index of Refraction: |
1.544
|
Molar Refractivity: |
82.63
cm3
|
|
Molar Volume: |
261.6
cm3
|
Polarizability: |
32.75
10-24cm3
|
|
Surface Tension: |
41.1
dyne/cm
|
Density: |
1.06
g/cm3
|
|
Flash Point: |
194.2
°C
|
Enthalpy of Vaporization: |
68.34
kJ/mol
|
|
Boiling Point: |
397.6
°C at 760 mmHg
|
Vapour Pressure: |
4.92E-07
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 363.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.46E-007 (Modified Grain method)
Subcooled liquid VP: 2.09E-006 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): 266.7
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1422.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.04E-011 atm-m3/mole
Group Method: 2.87E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.367E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -9.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4129
Biowin2 (Non-Linear Model) : 0.1139
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9862 (months )
Biowin4 (Primary Survey Model) : 3.0147 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2373
Biowin6 (MITI Non-Linear Model): 0.1009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6709
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): 0.000279 Pa (2.09E-006 mm Hg)
Log Koa (Koawin est ): 12.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0108
Octanol/air (Koa) model: 0.561
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.28
Mackay model : 0.463
Octanol/air (Koa) model: 0.978
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.0983 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.002 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1464
Log Koc: 3.166
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 = 1.826 (BCF = 67)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 2.87E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.398E+007 hours (1.416E+006 days)
Half-Life from Model Lake : 3.707E+008 hours (1.544E+007 days)
Removal In Wastewater Treatment:
Total removal: 8.91 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 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 0.000201 2 1000
Water 9.71 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 0.481 1.3e+004 0
Persistence Time: 2.77e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 1, 2, 11, 4, 11, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| 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 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 |
|
|