ChemSpider 2D Image | oxandrolone | C19H30O3

oxandrolone

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID5667
  • defined stereocentres - 7 of 7 defined stereocentres


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

(4aS,4bS,6aS,7S,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-trimethyltetradecahydroindeno[4,5-h]isochromen-2(1H)-on [German] [ACD/IUPAC Name]
(4aS,4bS,6aS,7S,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-trimethyltetradecahydroindeno[4,5-h]isochromen-2(1H)-one [ACD/IUPAC Name]
(4aS,4bS,6aS,7S,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-triméthyltétradécahydroindéno[4,5-h]isochromén-2(1H)-one [French] [ACD/IUPAC Name]
(5a,17b)-17-Hydroxy-17-methyl-2-oxaandrostan-3-one
1325
17β-Hydroxy-17-methyl-2-oxa-5α-androstan-3-one
17β-hydroxy-17α-methyl-2-oxa-5α-androstan-3-one
200-172-9 [EINECS]
2-Oxa-5α-androstan-3-one, 17β-hydroxy-17-methyl-
2-Oxaandrostan-3-one, 17-hydroxy-17-methyl-, (5α,17β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 67068 [DBID]
SC 11585 [DBID]
C07346 [DBID]
D00462 [DBID]
HSDB 3373 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      A14AA08 Wikidata Q420859
      Danger Biosynth W-105740
      GHS07; GHS08 Biosynth W-105740
      H312; H332; H360 Biosynth W-105740
      P201; P280; P308+P313 Biosynth W-105740
    • Target Organs:

      Androgen Receptor Agonist TargetMol T2566
    • Bio Activity:

      Androgen Receptor MedChem Express HY-B0707
      Androgen Receptor TargetMol T2566
      Endocrinology/ Hormones TargetMol T2566
      Others MedChem Express HY-B0707
      Oxandrolone(SC11585) is a synthetic hormone with anabolic and androgenic properties. MedChem Express
      Oxandrolone(SC11585) is a synthetic hormone with anabolic and androgenic properties.; Target: Androgen Receptor; Oxandrolone is a synthetic hormone with anabolic and androgenic properties. MedChem Express HY-B0707
      Oxandrolone(SC11585) is a synthetic hormone with anabolic and androgenic properties.;Target: Androgen ReceptorOxandrolone is a synthetic hormone with anabolic and androgenic properties. Studies with in vitro translated glucocorticoid receptor (GR), however, showed no inhibition of cortisol binding by oxandrolone. Conversely, experiments in cell culture systems demonstrated significant antagonism of cortisol-induced transcriptional activation by oxandrolone in cells expressing both the AR and GR. Inhibition was not overcome by increased cortisol concentration, and no inhibition by oxandrolone was observed in cells expressing GR alone, confirming that non-competitive mechanisms were involved. These data indicate a novel action of oxandrolone to suppress glucocorticoid action via crosstalk between AR and GR [1]. Oxandrolone reduced total (-1.9 +/- 1.0 kg) and trunk fat (-1.3 +/- 0.6 kg; P < 0.001), and these decreases were greater (P < 0.001) than placebo. Thus oxandrolone induced sho MedChem Express HY-B0707

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

Density: 1.1±0.1 g/cm3
Boiling Point: 444.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±6.0 kJ/mol
Flash Point: 179.1±21.5 °C
Index of Refraction: 1.526
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.79
ACD/KOC (pH 5.5): 1470.43
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.79
ACD/KOC (pH 7.4): 1470.43
Polar Surface Area: 47 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 277.1±3.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-010  (Modified Grain method)
    MP  (exp database):  236.5 deg C
    Subcooled liquid VP: 8.93E-008 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):  228.7
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-008  atm-m3/mole
   Group Method:   1.81E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.234E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2240
   Biowin2 (Non-Linear Model)     :   0.0807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0258  (months      )
   Biowin4 (Primary Survey Model) :   3.1742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5559
   Biowin6 (MITI Non-Linear Model):   0.2235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0358
 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):  1.19E-005 Pa (8.93E-008 mm Hg)
  Log Koa (Koawin est  ): 8.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.00805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6768 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1822
      Log Koc:  3.260 

 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 = 1.286 (BCF = 19.3)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.663E+006  hours   (2.359E+005 days)
    Half-Life from Model Lake : 6.177E+007  hours   (2.574E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0688          10           1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.07e+003 hr




                    

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