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1 hit(s) found in 0.08 seconds
Search term: AABLHGPVOULICI-BRJGLHKUBN
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ChemSpider ID: |
4576407
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Empirical Formula: |
C17H21NO4
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Molecular Weight: |
303.3529
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Nominal Mass: |
303
Da
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Average Mass: |
303.3529
Da
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Monoisotopic Mass: |
303.147058
Da
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Systematic Name: |
(5alpha,6alpha)-17-methyl-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)C
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InChI: |
InChI=1/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1
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InChIKey: |
AABLHGPVOULICI-BRJGLHKUBN
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Std. InChI: |
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1
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Std. InChIKey: |
AABLHGPVOULICI-BRJGLHKUSA-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-methyl-4,5-epoxymorphinan-3,6,14-triol
(5alpha,6alpha)-17-Methyl-4,5-epoxymorphinan-3,6,14-triol
2183-56-4
[RN]
218-565-9
[EINECS/ELINCS]
4,5a-Epoxy-17-methylmorphinan-3,6a,14-triol
Morphinan-3,6,14-triol, 4,5-epoxy-17-methyl-, (5.alpha.,6.alpha.)-
morphinan-3,6,14-triol, 4,5-epoxy-17-methyl-, (5alpha,6alpha)-
14-Hydroxy-dihydromorphin
14-Hydroxydihydromorphine
4,5alpha-Epoxy-17-methyl-3,6alpha,14-morphinantriol
More...
7,8-Dihydro-14-hydroxymorphine
Hidromorfinol
[Spanish]
hydromorphinol
Hydromorphinol [BAN:DCF:INN]
Hydromorphinolum
[Latin]
Idromorfinolo [DCIT]
Morphinan-3,6-alpha,14-triol, 4,5-alpha-epoxy-17-methyl-
Morphine, 7,8-dihydro-14-hydroxy-
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
RAM 320
BRN 0624918
DEA No. 9301
RAM-320
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 443.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 186.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.36E-011 (Modified Grain method)
Subcooled liquid VP: 3.56E-009 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): 1.655e+005
log Kow used: -0.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6088e+005 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 : 5.54E-018 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.775E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.17 (KowWin est)
Log Kaw used: -15.645 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4911
Biowin2 (Non-Linear Model) : 0.1075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9331 (months )
Biowin4 (Primary Survey Model) : 2.9929 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3580
Biowin6 (MITI Non-Linear Model): 0.0592
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2697
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): 4.75E-007 Pa (3.56E-009 mm Hg)
Log Koa (Koawin est ): 15.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.32
Octanol/air (Koa) model: 733
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 270.1470 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.507 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 139.9
Log Koc: 2.146
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: -0.17 (estimated)
Volatilization from Water:
Henry LC: 5.54E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.841E+014 hours (7.67E+012 days)
Half-Life from Model Lake : 2.008E+015 hours (8.367E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2e-008 0.95 1000
Water 49 1.44e+003 1000
Soil 50.9 2.88e+003 1000
Sediment 0.0959 1.3e+004 0
Persistence Time: 1.18e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 3, 6, 8, 2, 8, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.21 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 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 | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Serine Proteases | Trypsin | 1bju | 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 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
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