ChemSpider 2D Image | meprednisone | C22H28O5

meprednisone

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID4447637
  • defined stereocentres - 7 of 7 defined stereocentres


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(16b)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione
(16β)-17,21-Dihydroxy-16-methylpregna-1,4-dien-3,11,20-trion [German] [ACD/IUPAC Name]
(16β)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione [ACD/IUPAC Name]
(16β)-17,21-Dihydroxy-16-méthylprégna-1,4-diène-3,11,20-trione [French] [ACD/IUPAC Name]
1247-42-3 [RN]
16b-Methylprednisone
16β-Methylprednisone
16β-Methylprednisone
17,21-Dihydroxy-16b-methylpregna-1,4-diene-3,11,20-trione
17,21-Dihydroxy-16β-methylpregna-1,4-diene-3,11,20-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

67U96J8P35 [DBID]
Sch 4358 [DBID]
NSC 527579 [DBID]
UNII:67U96J8P35 [DBID]
UNII-67U96J8P35 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Glucocorticoid Receptor MedChem Express HY-B0243
      GPCR/G protein MedChem Express HY-B0243
      GPCR/G protein; MedChem Express HY-B0243
      Meprednisone is a glucocorticoid and a methylated derivative of prednisone. MedChem Express
      Meprednisone is a glucocorticoid and a methylated derivative of prednisone.; Target: Glucocorticoid Receptor; Meprednisone is a glucocorticoid and a methylated derivative of prednisone. MedChem Express HY-B0243
      Meprednisone is a glucocorticoid and a methylated derivative of prednisone.;Target: Glucocorticoid ReceptorMeprednisone is a glucocorticoid and a methylated derivative of prednisone. The methylprednisone to MPL area under the curve ratio decreased from 0.19 +/- 0.04 in control to 0.14 +/- 0.03 in ketoconazole-treated rats (P less than .05) due to altered interconversion between these steroids. An improved pharmacokinetic/dynamic receptor/gene-mediated model characterized the steroid receptor binding and induction of tyrosine aminotransferase activity after i.v. MPL sodium succinate (10 mg/kg). In contrast to previous in vitro studies, ketoconazole at maximally tolerated doses failed to antagonize the steroid receptor-mediated activity of MPL [1]. MedChem Express HY-B0243

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 315.2±26.6 °C
Index of Refraction: 1.595
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.30
ACD/KOC (pH 5.5): 267.77
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.30
ACD/KOC (pH 7.4): 267.76
Polar Surface Area: 92 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 290.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-013  (Modified Grain method)
    MP  (exp database):  202.5 deg C
    Subcooled liquid VP: 2.83E-011 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):  86.79
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.248 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 :   3.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -7.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1977
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8322  (months      )
   Biowin4 (Primary Survey Model) :   2.9128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5192
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9651
 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):  3.77E-009 Pa (2.83E-011 mm Hg)
  Log Koa (Koawin est  ): 9.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  795 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1707 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  60.86
      Log Koc:  1.784 

 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 = 0.848 (BCF = 7.05)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.013E+006  hours   (1.256E+005 days)
    Half-Life from Model Lake : 3.287E+007  hours   (1.37E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.106           3.08         1000       
   Water     28.3            1.44e+003    1000       
   Soil      71.4            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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