ChemSpider 2D Image | Enobosarm | C19H14F3N3O3

Enobosarm

  • Molecular FormulaC19H14F3N3O3
  • Average mass389.328 Da
  • Monoisotopic mass389.098724 Da
  • ChemSpider ID9501667

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enobosarm [INN] [USAN] [Wiki]
(2S)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide [ACD/IUPAC Name]
(2S)-3-(4-Cyanophénoxy)-N-[4-cyano-3-(trifluorométhyl)phényl]-2-hydroxy-2-méthylpropanamide [French] [ACD/IUPAC Name]
(2S)-3-(4-Cyanphenoxy)-N-[4-cyan-3-(trifluormethyl)phenyl]-2-hydroxy-2-methylpropanamid [German] [ACD/IUPAC Name]
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
841205-47-8 [RN]
Enobosarm [Spanish] [INN]
Énobosarm [French] [INN]
Enobosarmum [Latin] [INN]
GTx-024
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous

    • Bio Activity:

      Androgen Receptor MedChem Express HY-13273
      Ostarine(MK-2866; GTX-024) is a modulator of human androgen receptor.;IC50 value:;Target: androgen receptorOstarine (MK-2866) is an androgen receptor modulator (SARM) with an ED50 of 0.44 mg/day. Ostarine (MK-2866) has anabolic activity. Lack of PSA increases in men and hair growth in women further corroborated selective anabolic effects of Ostarine (MK-2866). Ostarine (MK-2866) also resulted in a dose-dependent decrease in LDL and HDL cholesterol levels, with the average LDL/HDL ratio for all doses remaining in the low cardiovascular risk catergory. MedChem Express HY-13273

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 632.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 403.37
ACD/KOC (pH 5.5): 2551.33
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 403.36
ACD/KOC (pH 7.4): 2551.26
Polar Surface Area: 106 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 274.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    Subcooled liquid VP: 7.68E-012 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):  3.915
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.451 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.692E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8139
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3366  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2461
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6096
 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):  1.02E-009 Pa (7.68E-012 mm Hg)
  Log Koa (Koawin est  ): 15.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+003 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0190 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 1.729 (BCF = 53.6)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.938E+011  hours   (8.076E+009 days)
    Half-Life from Model Lake : 2.115E+012  hours   (8.811E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00204         9.5          1000       
   Water     6.06            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.252           3.89e+004    0          
     Persistence Time: 6.79e+003 hr

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