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1 hit(s) found in 0.04 seconds
Search term: NETZHAKZCGBWSS-CEDHKZHLBZ
Found by InChIKey (full match)
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ChemSpider ID: |
4470813
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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: |
(5alpha,6alpha)-17-(cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol
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SMILES: |
O[C@@H]4[C@@H]5Oc1c2c(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-CEDHKZHLBZ
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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-CEDHKZHLSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(5a,6a)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol
(5alpha,6alpha)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol
17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol
243-901-6
[EINECS/ELINCS]
245-549-9
[EINECS/ELINCS]
En 2234A
Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, (5.alpha.,6.alpha.)-
morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, (5alpha,6alpha)-
N-Cyclobutylmethyl-14-hydroxydihydronormorphine
Nubain
[Wiki]
More...
20594-83-6
(5?,6?)-17-(cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol hydrochloride
17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol
20594-83-6
[RN]
23277-43-2
[RN]
4566620
[Beilstein]
nalbufina
nalbuphine
[Wiki]
nalbuphinum
[Latin]
N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
C07251
Prestwick0_000118
Prestwick1_000118
SPBio_002075
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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