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1 hit(s) found in 0.13 seconds
Search term: NETZHAKZCGBWSS-XDWDPSITBD
Found by InChIKey (full match)
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ChemSpider ID: |
4514550
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Empirical Formula: |
C21H27NO4
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Molecular Weight: |
357.4434
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Nominal Mass: |
357
Da
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Average Mass: |
357.4434
Da
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Monoisotopic Mass: |
357.194008
Da
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Systematic Name: |
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SMILES: |
O[C@@H]4C5Oc1c2c(ccc1O)C[C@H]3N(CC[C@]25[C@@]3(O)CC4)CC6CCC6
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InChI: |
InChI=1/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19?,20-,21+/m0/s1
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InChIKey: |
NETZHAKZCGBWSS-XDWDPSITBD
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Std. InChI: |
InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19?,20-,21+/m0/s1
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Std. InChIKey: |
NETZHAKZCGBWSS-XDWDPSITSA-N
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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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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
20594-83-6
[RN]
17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol
morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, (5alpha,6alpha)-
N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol
More...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
1.79
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-0.26
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ACD/LogD (pH 7.4): |
1.38
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
5.23
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ACD/KOC (pH 5.5): |
2
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ACD/KOC (pH 7.4): |
87.09
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#H bond acceptors: |
5
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#H bond donors: |
3
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#Freely Rotating Bonds: |
5
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Polar Surface Area: |
40.16
Å2
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Index of Refraction: |
1.702
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Molar Refractivity: |
96.13
cm3
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Molar Volume: |
248
cm3
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Polarizability: |
38.11
10-24cm3
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Surface Tension: |
76.6
dyne/cm
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Density: |
1.44
g/cm3
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Flash Point: |
296.5
°C
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Enthalpy of Vaporization: |
89.51
kJ/mol
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Boiling Point: |
566.6
°C at 760 mmHg
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Vapour Pressure: |
1.12E-13
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 492.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-012 (Modified Grain method)
Subcooled liquid VP: 1E-010 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): 2385
log Kow used: 1.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3475.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.59E-018 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.189E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (KowWin est)
Log Kaw used: -15.508 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4654
Biowin2 (Non-Linear Model) : 0.0529
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8136 (months )
Biowin4 (Primary Survey Model) : 2.9149 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3177
Biowin6 (MITI Non-Linear Model): 0.0343
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4847
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): 1.33E-008 Pa (1E-010 mm Hg)
Log Koa (Koawin est ): 17.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 225
Octanol/air (Koa) model: 3.22E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 281.7640 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.332 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1732
Log Koc: 3.239
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 = 0.542 (BCF = 3.483)
log Kow used: 1.61 (estimated)
Volatilization from Water:
Henry LC: 7.59E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.458E+014 hours (6.077E+012 days)
Half-Life from Model Lake : 1.591E+015 hours (6.629E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 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 8.07e-007 0.911 1000
Water 32.1 1.44e+003 1000
Soil 67.8 2.88e+003 1000
Sediment 0.0884 1.3e+004 0
Persistence Time: 1.56e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 3, 6, 15, 2, 7, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.24 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.03 |
| 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
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