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1 hit(s) found in 0.12 seconds
Search term: BQJCRHHNABKAKU-NOSXKOESBX
Found by InChIKey (full match)
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ChemSpider ID: |
4481820
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Empirical Formula: |
C17H19NO3
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Molecular Weight: |
285.3377
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Nominal Mass: |
285
Da
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Average Mass: |
285.3377
Da
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Monoisotopic Mass: |
285.136493
Da
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Systematic Name: |
(5alpha,6beta)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol
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SMILES: |
O[C@@H]2\C=C/[C@H]5[C@@H]4N(CC[C@@]51c3c(O[C@H]12)c(O)ccc3C4)C
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InChI: |
InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1
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InChIKey: |
BQJCRHHNABKAKU-NOSXKOESBX
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Std. InChI: |
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1
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Std. InChIKey: |
BQJCRHHNABKAKU-NOSXKOESSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(5alpha,6beta)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol
143-70-4
[RN]
17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol
205-607-6
[EINECS/ELINCS]
alpha-Isomorphine
Morphinan-3,6-beta-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-
morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.72
Log Kow (Exper. database match) = 0.89
Exper. Ref: Avdeef,A et al. (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 416.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method)
MP (exp database): 254 deg C
Subcooled liquid VP: 5.88E-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): 2.642e+004
log Kow used: 0.89 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 149 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 6.45e+004 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 200 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8735.8 mg/L
Wat Sol (Exper. database match) = 149.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 64500.00
Exper. Ref: MERCK INDEX (1996)
Wat Sol (Exper. database match) = 200.00
Exper. Ref: MERCK INDEX (1989)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.33E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.672E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.89 (exp database)
Log Kaw used: -14.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6836
Biowin2 (Non-Linear Model) : 0.4657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1851 (months )
Biowin4 (Primary Survey Model) : 3.1723 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3294
Biowin6 (MITI Non-Linear Model): 0.0395
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8030
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): 7.84E-006 Pa (5.88E-008 mm Hg)
Log Koa (Koawin est ): 15.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.383
Octanol/air (Koa) model: 351
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.933
Mackay model : 0.968
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 264.6100 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.104 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2968
Log Koc: 3.473
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: 0.89 (expkow database)
Volatilization from Water:
Henry LC: 1.33E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.436E+012 hours (3.098E+011 days)
Half-Life from Model Lake : 8.112E+013 hours (3.38E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 2.34e-007 0.569 1000
Water 44.5 1.44e+003 1000
Soil 55.4 2.88e+003 1000
Sediment 0.0932 1.3e+004 0
Persistence Time: 1.26e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 2, 4, 5, 2, 8, 2, 6, 0, 0, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 |
| 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 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 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 | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
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