ChemSpider 2D Image | Progesterone | C21H30O2

Progesterone

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID5773
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on
(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
(8S,9S,10R,13S,14S,17S)-17-acétyl-10,13-diméthyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one
(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
200-350-6 [EINECS]
417
4G7DS2Q64Y
4-Pregnen-3,20-dione
57-83-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 3672 [DBID]
46665_RIEDEL [DBID]
AI3-51682 [DBID]
AIDS070516 [DBID]
AIDS-070516 [DBID]
bmse000482 [DBID]
C00410 [DBID]
CCRIS 533 [DBID]
CHEBI:17026 [DBID]
CMC_13406 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      G03DA04 Wikidata Q26963
      P261; P262 Biosynth Q-201624
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Estrogen/Progestogen Receptor agonist TargetMol T0478
    • Chemical Class:

      A C<smallsub>21</smallsub>-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menst rual cycle, pregnancy and embryogenesis of humans and other species. ChEBI CHEBI:17026
    • Bio Activity:

      Endocrinology/ Hormones TargetMol T0478
      Endogenous progesterone receptor (PR) agonist (EC50 = 0.5 nM). Tocris Bioscience 2835
      Endogenous progesterone receptor agonist Tocris Bioscience 2835
      Estrogen/progestogen Receptor;Kappa-type opioid receptor TargetMol T0478
      Nuclear Receptors Tocris Bioscience 2835
      Others MedChem Express HY-N0437
      Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. MedChem Express http://www.medchemexpress.com/l-arginine.html, HY-N0437
      Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. ;Target: Progesterone receptorProgesterone also known as P4 (pregn-4-ene-3,20-dione) is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation) and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestogens, and is the major naturally occurring human progestogen. ;The route of administration impacts the effect of the drug. Given orally, progesterone has a wide person-to-person variability in absorption andbioavailability while synthetic progestins are rapidly absorbed with a longer half-life than progesterone and maintain stable levels in the blood. Progesterone does not dissolve in water and is poorly absorbed when taken orally unless micronized in oil. Products are often sold as capsules containing micronised progesterone in oil. Progesterone can also be admini MedChem Express HY-N0437
      Progesterone Receptor Tocris Bioscience 2835
      Progesterone Receptor MedChem Express HY-N0437

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 166.7±25.7 °C
Index of Refraction: 1.542
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.57
ACD/KOC (pH 5.5): 2529.54
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.57
ACD/KOC (pH 7.4): 2529.54
Polar Surface Area: 34 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 289.0±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) =  3.67
    Log Kow (Exper. database match) =  3.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-006  (Modified Grain method)
    MP  (exp database):  121 deg C
    Subcooled liquid VP: 2.42E-005 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):  5.003
       log Kow used: 3.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.81 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4536 mg/L
    Wat Sol (Exper. database match) =  8.81
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (exp database)
  Log Kaw used:  -5.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2436
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   3.0427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3623
   Biowin6 (MITI Non-Linear Model):   0.0674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7307
 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):  0.00323 Pa (2.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00093 
       Octanol/air (Koa) model:  0.000685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0325 
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0878 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 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): 0.0509 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7987
      Log Koc:  3.902 

 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 = 2.280 (BCF = 190.5)
       log Kow used: 3.87 (expkow database)

 Volatilization from Water:
    Henry LC:  6.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+004  hours   (666.6 days)
    Half-Life from Model Lake : 1.747E+005  hours   (7279 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  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       0.0523          2.24         1000       
   Water     12.9            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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