ChemSpider 2D Image | Pardoprunox | C12H15N3O2

Pardoprunox

  • Molecular FormulaC12H15N3O2
  • Average mass233.266 Da
  • Monoisotopic mass233.116425 Da
  • ChemSpider ID5293722

More details:

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

2(3H)-Benzoxazolone, 7-(4-methyl-1-piperazinyl)- [ACD/Index Name]
269718-84-5 [RN]
5R72CHP32S
7-(4-Methyl-1-piperazinyl)-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
7-(4-Methyl-1-piperazinyl)-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
7-(4-Méthyl-1-pipérazinyl)-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
7-(4-methylpiperazin-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one
Pardoprunox [USAN]
269718-84-5 (free base)
7-(4-methyl-1-piperazinyl)-3H-1,3-benzoxazol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8727 [DBID]
DU 126891 [DBID]
SLV 308 [DBID]
SLV-308 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      5-HT receptor antagonist;Adrenergic Receptor;Dopamine Receptor antagonist TargetMol T1769

    • Bio Activity:

      5-HT Receptor MedChem Express HY-14958
      5-HT Receptor Adrenergic Receptor Dopamine Receptor MedChem Express HY-14958
      5-HT Receptor/adrenergic receptor/dopamine receptor TargetMol T1769
      GPCR/G protein MedChem Express HY-14958
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14958
      Neuroscience TargetMol T1769
      Pardoprunox(SLV-308) is a novel partial dopamine D2 and D3 receptor agonist and serotonin 5-HT1A receptor agonist; D2 (pKi = 8.1) and D3 receptor (pKi = 8.6) partial agonist (IA = 50% and 67%, respectively) and 5-HT1A receptor (pKi = 8.5) full agonist (IA = 100%); also binds to D4 (pKi = 7.8), ?1-adrenergic (pKi = 7.8), ?2-adrenergic (pKi = 7.4), and 5-HT7 receptors (pKi = 7.2) with lower affinity.; IC50 value:; Target:; in vitro: SLV308 acted as a potent but partial D(2) receptor agonist (pEC(50) = 8.0 and pA(2) = 8.4) with an efficacy of 50% on forskolin stimulated cAMP accumulation. MedChem Express HY-14958

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.25
ACD/KOC (pH 7.4): 47.93
Polar Surface Area: 45 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 185.4±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  7.395e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3055
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1274  (months      )
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0910
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1595
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 11.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.0009 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.842 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.1
      Log Koc:  1.603 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.291E+009  hours   (2.205E+008 days)
    Half-Life from Model Lake : 5.772E+010  hours   (2.405E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.06e-006       0.828        1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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