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1 hit(s) found in 0.08 seconds
Search term: VIKNJXKGJWUCNN-UHFFFAOYAG
Found by InChIKey (full match)
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ChemSpider ID: |
4377
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Empirical Formula: |
C20H26O2
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Molecular Weight: |
298.4192
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Nominal Mass: |
298
Da
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Average Mass: |
298.4192
Da
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Monoisotopic Mass: |
298.19328
Da
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Systematic Name: |
17-ethynyl-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(C2CCC1(C(CCC1(C#C)O)C2CC3)C)CC4
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InChI: |
InChI=1/C20H26O2/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/h1,12,15-18,22H,4-11H2,2H3
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InChIKey: |
VIKNJXKGJWUCNN-UHFFFAOYAG
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Std. InChI: |
InChI=1S/C20H26O2/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/h1,12,15-18,22H,4-11H2,2H3
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Std. InChIKey: |
VIKNJXKGJWUCNN-UHFFFAOYSA-N
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Links & References
Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa.
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
17-ethynyl-17-hydroxyestr-4-en-3-one
estr-4-en-3-one, 17-ethynyl-17-hydroxy-
17.alpha.-Ethinyl-17.beta.-hydroxy-.delta.(sup:4)-estren-3-one
17.alpha.-Ethinyl-19-nortestosterone
17.alpha.-Ethinylestra-4-en-17.beta.-ol-3-one
17.alpha.-Ethynyl-17.beta.-hydroxy-19-norandrost-4-en-3-one
17.alpha.-Ethynyl-17.beta.-hydroxyestr-4-en-3-one
17.alpha.-Ethynyl-17-hydroxy-4-estren-3-one
17.alpha.-Ethynyl-19-nor-4-androsten-17.beta.-ol-3-one
17.alpha.-Ethynyl-19-norandrost-4-en-17.beta.-ol-3-one
More...
17.alpha.-Ethynyl-19-nortestosterone
17.alpha.-Ethynyl-4-estren-17-ol-3-one
17.beta.-Hydroxy-19-norpregn-4-en-20-yn-3-one
17-Hydroxy-19-nor-17.alpha.-pregn-4-en-20-yn-3-one
19-nor-17.alpha.-Ethynyl-17.beta.-hydroxy-4-androsten-3-one
19-nor-17.alpha.-Ethynylandrosten-17.beta.-ol-3-one
19-Nor-17.alpha.-ethynyltestosterone
19-Nor-17.alpha.-pregn-4-en-20-yn-3-one, 17-hydroxy-
19-Norethisterone
19-Norpregn-4-en-20-yn-3-one, 17-hydroxy-, (17.alpha.)-
19-Nortestosterone, 17-ethynyl-
68-22-4
[RN]
Anhydrohydroxynorprogesterone
Anovule
component of Brevicon
component of Modicon
component of Neocon
component of Noriday
component of Norinyl
component of Ortho-Novum
component of Ovcon
Conludaf
Conludag
Estr-4-en-3-one, 17.alpha.-ethynyl-17-hydroxy-
Ethinylnortestosterone
Ethynylnortestosterone
Gestest
Micronett
Micronor
[Wiki]
Micronovum
Mini-pe
Minovlar
Noralutin
Noresthisterone
Norethindrone
[Wiki]
Norethisteron
norethisterone
[Wiki]
Norethyndron
Norethynodrone
Norfor
Norgestin
Noriday
Norluten
NORLUTIN
Norluton
Norpregneninlone
Norpregneninolone
Nor-Q.D.
Primolut N
Proluteasi
Utovlar
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: |
3.38
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
3.38
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ACD/LogD (pH 7.4): |
3.38
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ACD/BCF (pH 5.5): |
219.89
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ACD/BCF (pH 7.4): |
219.89
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ACD/KOC (pH 5.5): |
1652.54
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ACD/KOC (pH 7.4): |
1652.54
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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: |
1.577
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Molar Refractivity: |
85.55
cm3
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Molar Volume: |
258
cm3
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Polarizability: |
33.91
10-24cm3
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Surface Tension: |
49
dyne/cm
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Density: |
1.15
g/cm3
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Flash Point: |
190.5
°C
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Enthalpy of Vaporization: |
81.38
kJ/mol
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Boiling Point: |
447
°C at 760 mmHg
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Vapour Pressure: |
7.22E-10
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.99
Log Kow (Exper. database match) = 2.97
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 400.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.36E-009 (Modified Grain method)
MP (exp database): 203.5 deg C
Subcooled liquid VP: 1.82E-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): 118
log Kow used: 2.97 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.04 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.572 mg/L
Wat Sol (Exper. database match) = 7.04
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 5.80E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.853E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.97 (exp database)
Log Kaw used: -7.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.595
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2444
Biowin2 (Non-Linear Model) : 0.0059
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0930 (months )
Biowin4 (Primary Survey Model) : 3.0881 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2915
Biowin6 (MITI Non-Linear Model): 0.0458
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1797
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): 2.43E-005 Pa (1.82E-007 mm Hg)
Log Koa (Koawin est ): 10.595
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.124
Octanol/air (Koa) model: 0.00966
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.817
Mackay model : 0.908
Octanol/air (Koa) model: 0.436
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.4112 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.142 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.718 Hrs
Fraction sorbed to airborne particulates (phi): 0.863 (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 = 1.587 (BCF = 38.63)
log Kow used: 2.97 (expkow database)
Volatilization from Water:
Henry LC: 5.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.744E+006 hours (7.266E+004 days)
Half-Life from Model Lake : 1.902E+007 hours (7.927E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.44 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.32 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 0.0231 1.41 1000
Water 13.8 1.44e+003 1000
Soil 85.9 2.88e+003 1000
Sediment 0.321 1.3e+004 0
Persistence Time: 1.9e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 23, 0, 0, 4, 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 | 0.27 |
| 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 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 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 | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 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 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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