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1 hit(s) found in 0.08 seconds
Search term: LVHOURKCKUYIGK-RGUJTQARBC
Found by InChIKey (full match)
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ChemSpider ID: |
6357
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Empirical Formula: |
C23H32O2
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Molecular Weight: |
340.499
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Nominal Mass: |
340
Da
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Average Mass: |
340.499
Da
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Monoisotopic Mass: |
340.24023
Da
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Systematic Name: |
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
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SMILES: |
O=C4\C=C3/[C@]([C@H]2CC[C@]1([C@@H](CC[C@]1(C#CC)O)[C@@H]2C[C@@H]3C)C)(C)CC4
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InChI: |
InChI=1/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1
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InChIKey: |
LVHOURKCKUYIGK-RGUJTQARBC
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Std. InChI: |
InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1
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Std. InChIKey: |
LVHOURKCKUYIGK-RGUJTQARSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(6S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-6,10,13-trimethyl-17-(1-propyn-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
(6S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-6,10,13-trimethyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
17a-Ethynyl-17-hydroxy-6a,21-dimethylandrost-4-en-3-one
17a-Ethynyl-6a,21-dimethyltestosterone
41354-30-7
[RN]
6a,21-Dimethyl-17b-hydroxy-17a-pregn-4-en-20-yn-3-one
6a,21-Dimethylethisterone
6a-Methyl-17-(1-propynyl)testosterone
79-64-1
[RN]
Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, (6alpha,17beta)-
More...
(6-alpha,17-beta)-17-Hydroxy-6-methyl-17-(1-propynyl)-androst-4-en-3-one
17-alpha-Ethynyl-17-hydroxy-6-alpha,21-dimethylandrost-4-en-3-one
17-alpha-Ethynyl-6-alpha,21-dimethyltestosterone
17-alpha-Pregn-4-en-20-yn-3-one, 6-alpha,21-dimethyl-17-hydroxy-
17-beta-Hydroxy-6-alpha-methyl-17-(1-propynyl)androst-4-en-3-one
201-215-4
[EINECS/ELINCS]
6alpha,21-Dimethyl-17alpha-ethinyl testosterone
6alpha,21-Dimethyl-17alpha-ethinyltestosterone
6-alpha,21-Dimethyl-17-alpha-ethinyltestosterone
6-alpha,21-Dimethyl-17-beta-hydroxy-17-alpha-pregn-4-en-20-yn-3-one
6-alpha,21-Dimethylethisterone
6-alpha-Methyl-17-(1-propynyl)testosterone
6-alpha-Methyl-17-alpha-propynyltestosterone
Androst-4-en-3-one, 17-beta-hydroxy-6-alpha-methyl-17-(1-propynyl)-
Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, (6-alpha,17-beta)-
Dimethisteron
dimethisterone
Dimethisterone [Progestins]
Dimethisterone anhydrous
Dimethisteronum
[Latin]
Dimetisterona
[Spanish]
Dimetisterone [DCIT]
Lutogan
Secrosteron
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
4.53
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
4.53
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ACD/LogD (pH 7.4): |
4.53
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ACD/BCF (pH 5.5): |
1620.17
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ACD/BCF (pH 7.4): |
1620.17
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ACD/KOC (pH 5.5): |
6902.42
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ACD/KOC (pH 7.4): |
6902.4
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#H bond acceptors: |
2
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#H bond donors: |
1
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
26.3
Å2
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Index of Refraction: |
1.566
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Molar Refractivity: |
99.65
cm3
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Molar Volume: |
305.4
cm3
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Polarizability: |
39.5
10-24cm3
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Surface Tension: |
46.4
dyne/cm
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Density: |
1.11
g/cm3
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Flash Point: |
203.5
°C
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Enthalpy of Vaporization: |
85.65
kJ/mol
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Boiling Point: |
479
°C at 760 mmHg
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Vapour Pressure: |
3.48E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 429.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.29E-009 (Modified Grain method)
MP (exp database): 102 deg C
Subcooled liquid VP: 2.42E-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): 3.941
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0789 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Propargyl Alc-hindered
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.84E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.877E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -7.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.963
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0405
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7878 (months )
Biowin4 (Primary Survey Model) : 2.8739 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2154
Biowin6 (MITI Non-Linear Model): 0.0175
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6326
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): 3.23E-006 Pa (2.42E-008 mm Hg)
Log Koa (Koawin est ): 11.963
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.93
Octanol/air (Koa) model: 0.225
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.971
Mackay model : 0.987
Octanol/air (Koa) model: 0.947
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.1841 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.978 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec
Half-Life = 1.005 Days (at 7E11 mol/cm3)
Half-Life = 24.116 Hrs
Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.27E+004
Log Koc: 4.104
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 = 2.693 (BCF = 493.7)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 6.84E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.58E+006 hours (6.581E+004 days)
Half-Life from Model Lake : 1.723E+007 hours (7.18E+005 days)
Removal In Wastewater Treatment:
Total removal: 51.22 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 50.73 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 0.0145 1.81 1000
Water 9.2 1.44e+003 1000
Soil 83.4 2.88e+003 1000
Sediment 7.36 1.3e+004 0
Persistence Time: 2.5e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 30, 0, 0, 3, 0, 0, 1, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.42 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.41 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.29 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| 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 | 0.02 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 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 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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