ChemSpider 2D Image | Cortexolone 17α-propionate | C24H34O5

Cortexolone 17α-propionate

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID9924713
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

19608-29-8 [RN]
21-Hydroxy-3,20-dioxopregn-4-en-17-yl propionate [ACD/IUPAC Name]
21-Hydroxy-3,20-dioxopregn-4-en-17-ylpropionat [German] [ACD/IUPAC Name]
cortexolone 17α-propionate
Cortexolone 17α-propionate [Wiki]
Pregn-4-ene-3,20-dione, 21-hydroxy-17-(1-oxopropoxy)- [ACD/Index Name]
Propionate de 21-hydroxy-3,20-dioxoprégn-4-én-17-yle [French] [ACD/IUPAC Name]
XN7MM8XG2M
(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl propionate
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      17 alpha-propionate(CB-03-01) is a new topical and peripherally selective androgen antagonist. MedChem Express http://www.medchemexpress.com/AZD4547.html
      Androgen Receptor MedChem Express HY-13331
      Cortexolone 17 alpha-propionate(CB-03-01) is a new topical and peripherally selective androgen antagonist. MedChem Express HY-13331
      Cortexolone 17 alpha-propionate(CB-03-01) is a new topical and peripherally selective androgen antagonist. ;IC50 value:;Target: Androgen ReceptorCortexolone 17 alpha-propionate (CB-03-01) is a new potent topical antiandrogen potentially useful in acne vulgaris. CB-03-01 1% cream was very well tolerated, and was significantly better than placebo regarding TLC (P = 0?0017), ILC (P = 0?0134) and ASI (P = 0?0090), and also clinically more effective than comparator. The product also induced a faster attainment of 50% improvement in all the above parameters. MedChem Express HY-13331
      Others MedChem Express HY-13331

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 538.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 179.3±23.6 °C
Index of Refraction: 1.555
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.56
ACD/KOC (pH 5.5): 1942.30
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.56
ACD/KOC (pH 7.4): 1942.29
Polar Surface Area: 81 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 337.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-012  (Modified Grain method)
    Subcooled liquid VP: 2.75E-010 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):  3.817
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28261 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.135E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3507
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9285  (months      )
   Biowin4 (Primary Survey Model) :   3.1206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7592
   Biowin6 (MITI Non-Linear Model):   0.4179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7478
 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):  3.67E-008 Pa (2.75E-010 mm Hg)
  Log Koa (Koawin est  ): 12.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.8 
       Octanol/air (Koa) model:  0.252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6255 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  390.8
      Log Koc:  2.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.364 (BCF = 231.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.175E+006  hours   (2.156E+005 days)
    Half-Life from Model Lake : 5.645E+007  hours   (2.352E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0528          2.21         1000       
   Water     12.8            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  3.65            1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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