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1 hit(s) found in 0.07 seconds
Search term: CHNXZKVNWQUJIB-UHFFFAOYAL
Found by InChIKey (full match)
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ChemSpider ID: |
3172
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Empirical Formula: |
C21H28O2
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Molecular Weight: |
312.4458
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Nominal Mass: |
312
Da
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Average Mass: |
312.4458
Da
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Monoisotopic Mass: |
312.20893
Da
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Systematic Name: |
17-ethynyl-17-hydroxy-10,13-dimethyl-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(C2CCC1(C(CCC1(C#C)O)C2CC3)C)(C)CC4
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InChI: |
InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3
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InChIKey: |
CHNXZKVNWQUJIB-UHFFFAOYAL
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Std. InChI: |
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3
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Std. InChIKey: |
CHNXZKVNWQUJIB-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-eth-1-ynyl-17-hydroxy-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
17-hydroxypregn-4-en-20-yn-3-one
pregn-4-en-20-yn-3-one, 17-hydroxy-
17.alpha.-Ethynyltestosterone
17.alpha.-Pregn-4-en-20-yn-3-one, 17-hydroxy-
434-03-7
[RN]
Aethisteron
Androst-4-en-3-one, 17.alpha.-ethynyl-17-hydroxy-
Anhydrohydroxyprogesterone
Anhydroxyprogesterone
More...
Colutoid
Ethinone
Ethinyltestosterone
Ethisterone
[Wiki]
Lucorteum Oral
Lutidon Oral
Lutocylol
Nalutoral
Nugestoral
Ora-Lutin
Pranone
Pregn-4-en-20-yn-3-one, 17-hydroxy-, (17.alpha.)-
Pregneninolone
Pregnin
[Wiki]
Primolut C
Prodoxan
Prodroxan
Produxan
Progestab
Progestin P
Progestolets
Progestoral
Prolutol
Proluton C
Prone
[Wiki]
Syngestrotabs
Testosterone, 17-ethynyl-
Trosinone
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: |
3.86
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
3.86
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ACD/LogD (pH 7.4): |
3.86
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ACD/BCF (pH 5.5): |
508.47
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ACD/BCF (pH 7.4): |
508.47
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ACD/KOC (pH 5.5): |
3011.26
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ACD/KOC (pH 7.4): |
3011.25
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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: |
1.572
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Molar Refractivity: |
90.21
cm3
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Molar Volume: |
274.1
cm3
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Polarizability: |
35.76
10-24cm3
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Surface Tension: |
48
dyne/cm
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Density: |
1.13
g/cm3
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Flash Point: |
190.2
°C
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Enthalpy of Vaporization: |
81.31
kJ/mol
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Boiling Point: |
446.4
°C at 760 mmHg
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Vapour Pressure: |
7.59E-10
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.44
Log Kow (Exper. database match) = 3.11
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 405.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.4E-010 (Modified Grain method)
MP (exp database): 272 deg C
Subcooled liquid VP: 1.25E-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): 74.16
log Kow used: 3.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.687 mg/L (27 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.205 mg/L
Wat Sol (Exper. database match) = 0.69
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 : 7.70E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.331E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (exp database)
Log Kaw used: -7.502 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.612
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0538
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8498 (months )
Biowin4 (Primary Survey Model) : 2.9144 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3053
Biowin6 (MITI Non-Linear Model): 0.0525
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6329
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): 1.67E-005 Pa (1.25E-007 mm Hg)
Log Koa (Koawin est ): 10.612
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.18
Octanol/air (Koa) model: 0.01
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.867
Mackay model : 0.935
Octanol/air (Koa) model: 0.446
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.6434 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.171 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): 0.901 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4166
Log Koc: 3.620
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 = 1.695 (BCF = 49.51)
log Kow used: 3.11 (expkow database)
Volatilization from Water:
Henry LC: 7.7E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.344E+006 hours (5.6E+004 days)
Half-Life from Model Lake : 1.466E+007 hours (6.109E+005 days)
Removal In Wastewater Treatment:
Total removal: 6.74 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.61 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 0.051 2.13 1000
Water 14.6 1.44e+003 1000
Soil 84.9 2.88e+003 1000
Sediment 0.475 1.3e+004 0
Persistence Time: 1.69e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 2, 25, 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 | 0.28 |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 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 |
| 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 | 0.01 |
| 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 |
| 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 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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