ChemSpider 2D Image | Paricalcitol | C27H44O3

Paricalcitol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID4444552
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(1a,3b,7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol
(1R,3R)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4S)-5-Hydroxy-1,4,5-trimethylhex-2-en-1-yl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]cyclohexan-1,3-diol
(1R,3R)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethylhex-2-en-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]cyclohexane-1,3-diol
(1R,3R)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4S)-5-hydroxy-1,4,5-triméthylhex-2-én-1-yl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]cyclohexane-1,3-diol
(1R,3R,7E,17β)-17-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethylhex-2-en-1-yl]-9,10-secoestra-5,7-diene-1,3-diol
(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-diméthyl-3-heptén-2-yl]-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-dien-1,3-diol
(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6702D36OG5 [DBID]
ABT-358 [DBID]
C08127 [DBID]
D00930 [DBID]
LS-172812 [DBID]
UNII:6702D36OG5 [DBID]
UNII-6702D36OG5 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H05BX02 Wikidata Q155746
    • Bio Activity:

      Analog of the active form of vitamin D2 Tocris Bioscience 4161
      Analog of the active form of vitamin D2; activates the vitamin D receptor. Tocris Bioscience 4161
      Nuclear Receptors Tocris Bioscience 4161
      Paricalcitol(Zemplar) is a drug used for the prevention and treatment of secondary hyperparathyroidism (excessive secretion of parathyroid hormone) associated with chronic renal failure. MedChem Express HY-50919
      Paricalcitol(Zemplar) is a drug used for the prevention and treatment of secondary hyperparathyroidism (excessive secretion of parathyroid hormone) associated with chronic renal failure. ;IC50 value:;Target: Vd analogChemically, it is 19-nor-1,25-(OH)2-vitamin D2 or 19-nor-1,25-dihydroxyvitamin D2, being an analog of 1,25-dihydroxyergocalciferol, the active form of vitamin D2. MedChem Express HY-50919
      VD/VDR MedChem Express HY-50919
      Vitamin D Receptors Tocris Bioscience 4161
      Vitamin D Related MedChem Express HY-50919
      Vitamin D Related; MedChem Express HY-50919

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 238.3±24.7 °C
Index of Refraction: 1.609
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6842.96
ACD/KOC (pH 5.5): 19357.91
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6842.96
ACD/KOC (pH 7.4): 19357.91
Polar Surface Area: 61 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 371.4±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-014  (Modified Grain method)
    Subcooled liquid VP: 9.13E-012 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):  0.001165
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -4.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1741  (months      )
   Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0632
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3928
 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):  1.22E-009 Pa (9.13E-012 mm Hg)
  Log Koa (Koawin est  ): 12.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+003 
       Octanol/air (Koa) model:  0.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.3420 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 369.9420 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.254 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.817 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1013.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =  1020.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.629 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.618 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.072E+005
      Log Koc:  5.030 

 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 = 4.268 (BCF = 1.852e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3172  hours   (132.2 days)
    Half-Life from Model Lake : 3.478E+004  hours   (1449 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000272        0.0261       1000       
   Water     1.47            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.62e+003 hr




                    

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