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Search term: PTQMMNYJKCSPET-OMHQDGTGBZ
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Inherent Properties, Identifiers and References
ChemSpider ID: 220460
Empirical Formula: C20H30O2
Molecular Weight: 302.451
Nominal Mass: 302 Da
Average Mass: 302.451 Da
Monoisotopic Mass: 302.22458 Da
Systematic Name: (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,6,7,8​,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C4\C=C3/[C@@H]([C@H]2CC[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2[C@H](C​)C3)C)CC4
InChI: InChI=1/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18​(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,​17+,18-,19+,20+/m1/s1
InChIKey: PTQMMNYJKCSPET-OMHQDGTGBZ
Std. InChI: InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(1​8(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-​,17+,18-,19+,20+/m1/s1
Std. InChIKey: PTQMMNYJKCSPET-OMHQDGTGSA-N
(Details...) Wikipedia Article(s)
Mibolerone is a potent anabolic steroid which is both higher affinity and more selective for the androgen receptor than metribolone. Read more... or Edit at Wikipedia...
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(7a,17b)-​17-Hydrox​y-7,17-di​methylest​r-4-en-3-​one

(7beta,8x​i,9beta,1​0alpha,13​alpha,14b​eta,17alp​ha)-17-Hy​droxy-7,1​7-dimethy​lestr-4-e​n-3-one

17.beta.-​Hydroxy-7​.alpha.,1​7-dimethy​lestr-4-e​n-3-one

17beta-Hy​droxy-7al​pha,17-di​methylest​r-4-en-3-​one

17-beta-H​ydroxy-7-​alpha,17-​dimethyle​str-4-en-​3-one

19-Nortes​tosterone​, 7.alpha​.,17-dime​thyl-

19-Nortes​tosterone​, 7alpha,​17-dimeth​yl-

223-046-5 [EINECS/ELINCS]

3704-09-4 [RN]

7a,17a-Di​methyl-19​-nortesto​sterone

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 4.03 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 2 #H bond donors: 1
#Freely Rotating Bonds: 1 Polar Surface Area: 26.3 Å2
Index of Refraction: 1.553 Molar Refractivity: 87.72 cm3
Molar Volume: 273.8 cm3 Polarizability: 34.77 10-24cm3
Surface Tension: 43.1 dyne/cm Density: 1.1 g/cm3
Flash Point: 187.8 °C Enthalpy of Vaporization: 80.52 kJ/mol
Boiling Point: 440.5 °C at 760 mmHg Vapour Pressure: 1.31E-09 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.69
    Log Kow (Exper. database match) =  3.19
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  72.53
       log Kow used: 3.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.935 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]:  9.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (exp database)
  Log Kaw used:  -6.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.908
      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)    :   0.2730
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1793
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 9.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.00199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6172 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 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): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2242
      Log Koc:  3.351 

 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 = 1.756 (BCF = 57.06)
       log Kow used: 3.19 (expkow database)

 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:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0288          1.45         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 1.83e+003 hr
(Details...) SimBioSys LASSO
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
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.88
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.42
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.41
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.28
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.10
MetalloenzymesACE, angiotensin-converting enzyme1o860.03
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.03
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Other EnzymesNA, neuraminidase1a4g0.00
Serine ProteasesTrypsin1bju0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
KinasesTK, thymidine kinase1kim0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
KinasesHSP90, human heat shock protein 901uy60.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Serine ProteasesFXa, factor Xa1f0r0.00