ChemSpider 2D Image | Clobetasol propionate | C25H32ClFO5

Clobetasol propionate

  • Molecular FormulaC25H32ClFO5
  • Average mass466.970 Da
  • Monoisotopic mass466.192230 Da
  • ChemSpider ID30399
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(11β,16β)-21-Chlor-9-fluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-ylpropionat [German] [ACD/IUPAC Name]
(11β,16β)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
(11β,16β)-21-Chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate [ACD/IUPAC Name]
(8S,9R,10S,11S,13S,14S,16S,17R)-17-(Chloracetyl)-9-fluor-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-ylpropanoat
(8S,9R,10S,11S,13S,14S,16S,17R)-17-(chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propanoate
25122-46-7 [RN]
Clobetasol propionate [Wiki]
Clobetasol propionate (JAN/USP) [JAN] [USP]
Clobetasol propionate [USAN:JAN] [JAN] [USAN]
Dermoval
More...

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

C8037_SIGMA [DBID]
CCI 4725 [DBID]
CGP 9555 [DBID]
D01272 [DBID]
MLS000028708 [DBID]
SMR000058745 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR000058745]
    • Safety:

      Xi Abblis Chemicals AB1009262
    • Target Organs:

      Glucocorticoid Receptor agonist TargetMol T1561
    • Bio Activity:

      Clobetasol propionate is a anti-inflammatory corticosteroid used to treat various skin disorders. MedChem Express
      Clobetasol propionate is a anti-inflammatory corticosteroid used to treat various skin disorders.; Target: Glucocorticoid Receptor; Clobetasol propionate is a corticosteroid of the glucocorticoid clas s used to treat various skin disorders including eczema and psoriasis. MedChem Express HY-13600
      Clobetasol propionate is a anti-inflammatory corticosteroid used to treat various skin disorders.;Target: Glucocorticoid ReceptorClobetasol propionate is a corticosteroid of the glucocorticoid class used to treat various skin disorders including eczema and psoriasis. It is also highly effective for contact dermatitis caused by exposure to poison ivy/oak. Clobetasol belongs to US Class I (Europe: class IV) of the corticosteroids, making it one of the most potent available. It comes in shampoo, mousse, ointment and emollient cream presentations. It has very high potency and typically should not be used with occlusive dressings, or for extended continuous use (beyond two weeks). It is also used to treat several auto-immune diseases including alopecia areata, vitiligo and lichen planus (auto immune skin nodules). From Wikipedia. MedChem Express HY-13600
      Endocrinology/ Hormones TargetMol T1561
      Glucocorticoid Receptor MedChem Express HY-13600
      Glucocorticoid receptor TargetMol T1561
      GPCR/G protein MedChem Express HY-13600
      GPCR/G protein; MedChem Express HY-13600

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 212.24
ACD/KOC (pH 5.5): 1611.19
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 212.24
ACD/KOC (pH 7.4): 1611.18
Polar Surface Area: 81 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 364.1±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) =  2.98
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-013  (Modified Grain method)
    MP  (exp database):  195.5-197 deg C
    Subcooled liquid VP: 3.62E-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):  3.861
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6069 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 :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.278E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0247
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4008  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5999
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8038
 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):  4.83E-009 Pa (3.62E-011 mm Hg)
  Log Koa (Koawin est  ): 15.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  622 
       Octanol/air (Koa) model:  818 
   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 =  67.4923 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 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    :  1705
      Log Koc:  3.232 

 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 = 1.995 (BCF = 98.86)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.453E+010  hours   (2.272E+009 days)
    Half-Life from Model Lake : 5.949E+011  hours   (2.479E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000686        3.22         1000       
   Water     4.86            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.529           3.89e+004    0          
     Persistence Time: 7.46e+003 hr




                    

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