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1 hit(s) found in 0.05 seconds
Search term: ZDHCJEIGTNNEMY-XGXHKTLJBJ
Found by InChIKey (full match)
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ChemSpider ID: |
5649
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Empirical Formula: |
C20H30O2
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Molecular Weight: |
302.451
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Nominal Mass: |
302
Da
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Average Mass: |
302.451
Da
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Monoisotopic Mass: |
302.22458
Da
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Systematic Name: |
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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SMILES: |
O=C4\C=C3/[C@@H]([C@H]2CC[C@]1([C@@H](CC[C@@]1(O)CC)[C@@H]2CC3)C)CC4
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InChI: |
InChI=1/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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InChIKey: |
ZDHCJEIGTNNEMY-XGXHKTLJBJ
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Std. InChI: |
InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
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Std. InChIKey: |
ZDHCJEIGTNNEMY-XGXHKTLJSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(17beta)-17-Ethyl-17-hydroxyestr-4-en-3-one
17.alpha.-Ethyl-19-nortestosterone
17a-Ethyl-17-hydroxy-19-norandrost-4-en-3-one
17a-Ethyl-17-hydroxy-4-norandrosten-3-one
17a-Ethyl-19-nortestosterone
19-Nor-17.alpha.-pregn-4-en-3-one, 17-hydroxy-
19-Norpregn-4-en-3-one, 17-hydroxy-, (17.alpha.)-
19-Norpregn-4-en-3-one, 17-hydroxy-, (17alpha)-
200-153-5
[EINECS/ELINCS]
Estr-4-en-3-one, 17.alpha.-ethyl-17-hydroxy-
More...
estr-4-en-3-one, 17-ethyl-17-hydroxy-, (17beta)-
(17-alpha)-17-Hydroxy-19-norpregn-4-en-3-one
17.alpha.-Ethylnortestosterone
17alpha-Ethyl-17beta-hydroxyestr-4-en-3-one
17-alpha-Ethyl-17-hydroxy-19-norandrost-4-en-3-one
17-alpha-Ethyl-17-hydroxynorandrostenone
17alpha-Ethyl-19-nortestosterone
17alpha-Ethylnortestosterone
17-alpha-Nortestosterone
17-ENT
17-Ethyl-19-nortestosterone
17-Hydroxy-19-nor-17-alpha-pregn-4-en-3-one
17-Hydroxy-19-norpregn-4-en-3-one
19-Nor-17-alpha-ethyltestosterone
19-Nor-17-alpha-pregn-4-en-3-one, 17-hydroxy-
19-Nor-17alpha-pregn-4-en-3-one, 17-hydroxy- (8CI)
19-Norethyltestosterone
19-Norpregn-4-en-3-one, 17-hydroxy-, (17-alpha)- (9CI)
19-Nortestosterone, 17-ethyl-
52-78-8
[RN]
8022 C. B.
8022 C.B.
Estr-4-en-3-one, 17alpha-ethyl-17-hydroxy-
Ethylnortestosteron
Nileva
Nilevar
Noretandrolona
[Spanish]
Noretandrolone [DCIT]
Norethandrolone
[Wiki]
Norethandrolone [BAN:INN]
Norethandrolonum
[Latin]
Pronabol
Solevar
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: |
4.07
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
4.07
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ACD/LogD (pH 7.4): |
4.07
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ACD/BCF (pH 5.5): |
727.74
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ACD/BCF (pH 7.4): |
727.74
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ACD/KOC (pH 5.5): |
3892.28
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ACD/KOC (pH 7.4): |
3892.28
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#H bond acceptors: |
2
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#H bond donors: |
1
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
26.3
Å2
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Index of Refraction: |
1.555
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Molar Refractivity: |
87.74
cm3
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Molar Volume: |
273.1
cm3
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Polarizability: |
34.78
10-24cm3
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Surface Tension: |
44
dyne/cm
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Density: |
1.1
g/cm3
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Flash Point: |
190.5
°C
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Enthalpy of Vaporization: |
81.4
kJ/mol
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Boiling Point: |
447.1
°C at 760 mmHg
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Vapour Pressure: |
7.11E-10
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 396.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-008 (Modified Grain method)
MP (exp database): 140.5 deg C
Subcooled liquid VP: 2.39E-007 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): 23.63
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.285 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.68E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.745E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -6.718 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.478
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2425
Biowin2 (Non-Linear Model) : 0.0056
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0841 (months )
Biowin4 (Primary Survey Model) : 3.0823 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3293
Biowin6 (MITI Non-Linear Model): 0.0628
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2333
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): 3.19E-005 Pa (2.39E-007 mm Hg)
Log Koa (Koawin est ): 10.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0941
Octanol/air (Koa) model: 0.00738
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.773
Mackay model : 0.883
Octanol/air (Koa) model: 0.371
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.1277 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.176 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2694
Log Koc: 3.430
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 = 2.195 (BCF = 156.8)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 4.68E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.176E+005 hours (9066 days)
Half-Life from Model Lake : 2.374E+006 hours (9.89E+004 days)
Removal In Wastewater Treatment:
Total removal: 20.42 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.18 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 0.0273 1.44 1000
Water 12.2 1.44e+003 1000
Soil 85.8 2.88e+003 1000
Sediment 2.02 1.3e+004 0
Persistence Time: 1.91e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 28, 0, 0, 1, 0, 0, 1, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.88 |
| 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 | 0.28 |
| 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 |
| 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 |
| 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 | InhA, enoyl ACP reductase | 1p44 | 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 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
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