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1 hit(s) found in 0.08 seconds
Search term: CLFACXVXWDTNGB-MNDQBHQFBY
Found by InChIKey (full match)
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ChemSpider ID: |
107680
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Empirical Formula: |
C25H39NO4
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Molecular Weight: |
417.5815
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Nominal Mass: |
417
Da
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Average Mass: |
417.5815
Da
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Monoisotopic Mass: |
417.287909
Da
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Systematic Name: |
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholino-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
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SMILES: |
O=C2C[C@]1(C)[C@@H](C(=O)C)CC[C@H]1[C@H]4[C@H]2[C@@]5(C)C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]5CC4
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InChI: |
InChI=1/C25H39NO4/c1-15(27)18-6-7-19-17-5-4-16-12-21(28)20(26-8-10-30-11-9-26)13-24(16,2)23(17)22(29)14-25(18,19)3/h16-21,23,28H,4-14H2,1-3H3/t16-,17-,18+,19-,20-,21-,23+,24-,25+/m0/s1
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InChIKey: |
CLFACXVXWDTNGB-MNDQBHQFBY
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Std. InChI: |
InChI=1S/C25H39NO4/c1-15(27)18-6-7-19-17-5-4-16-12-21(28)20(26-8-10-30-11-9-26)13-24(16,2)23(17)22(29)14-25(18,19)3/h16-21,23,28H,4-14H2,1-3H3/t16-,17-,18+,19-,20-,21-,23+,24-,25+/m0/s1
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Std. InChIKey: |
CLFACXVXWDTNGB-MNDQBHQFSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
3-alpha-Hydroxy-2-beta-morpholino-5-alpha-pregnane-11,20-dione
52-92-6
[RN]
5-alpha-Pregnane-11,20-dione, 3-alpha-hydroxy-2-beta-morpholino-
Pregnane-11,20-dione, 3-hydroxy-2-(4-morpholinyl)-, (2-beta,3-alpha,5-alpha)-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
1.92
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
0.33
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ACD/LogD (pH 7.4): |
1.75
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
11.41
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ACD/KOC (pH 5.5): |
6.84
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ACD/KOC (pH 7.4): |
177.54
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
55.84
Å2
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Index of Refraction: |
1.546
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Molar Refractivity: |
114.36
cm3
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Molar Volume: |
361
cm3
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Polarizability: |
45.33
10-24cm3
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Surface Tension: |
45.2
dyne/cm
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Density: |
1.156
g/cm3
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Flash Point: |
287.5
°C
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Enthalpy of Vaporization: |
95.66
kJ/mol
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Boiling Point: |
551.8
°C at 760 mmHg
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Vapour Pressure: |
1.78E-14
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 508.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.3E-013 (Modified Grain method)
Subcooled liquid VP: 1.03E-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): 1623
log Kow used: 1.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85734 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.46E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.148E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (KowWin est)
Log Kaw used: -15.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.604
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1993
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7036 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7256 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2236
Biowin6 (MITI Non-Linear Model): 0.0052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0982
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): 1.37E-008 Pa (1.03E-010 mm Hg)
Log Koa (Koawin est ): 16.604
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 218
Octanol/air (Koa) model: 9.86E+003
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 = 210.2267 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.611 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 71.27
Log Koc: 1.853
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 = 0.359 (BCF = 2.285)
log Kow used: 1.38 (estimated)
Volatilization from Water:
Henry LC: 1.46E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.195E+013 hours (3.414E+012 days)
Half-Life from Model Lake : 8.94E+014 hours (3.725E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 1.26e-006 1.22 1000
Water 40.2 4.32e+003 1000
Soil 59.7 8.64e+003 1000
Sediment 0.0989 3.89e+004 0
Persistence Time: 1.94e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 1, 2, 28, 0, 10, 0, 0, 0, 2, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| 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 | 0.02 |
| 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 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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