ChemSpider 2D Image | PSN-632,408 | C18H24N4O4

PSN-632,408

  • Molecular FormulaC18H24N4O4
  • Average mass360.408 Da
  • Monoisotopic mass360.179749 Da
  • ChemSpider ID9637386

More details:






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

1-Piperidinecarboxylic acid, 4-[[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy}-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy}-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-{[3-(4-Pyridinyl)-1,2,4-oxadiazol-5-yl]méthoxy}-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
857652-30-3 [RN]
PSN-632,408 [Wiki]
PSN632408
[857652-30-3]
4-((3-(4-PYRIDINYL)-1,2,4-OXADIAZOL-5-YL)METHOXY)-1-PIPERIDINECARBOXYLIC ACID-1,1-DIMETHYLETHYL ESTER
4-?[[3-?(4-?PYRIDINYL)-?1,?2,?4-?OXADIAZOL-?5-?YL]METHOXY]-?1-?PIPERIDINECARBOXYLIC ACID,? 1,?1-?DIMETHYLETHYL ESTER
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-16673
      GPCR/G protein; MedChem Express HY-16673
      GPR119 MedChem Express HY-16673
      PSN632408 is an optimized agonist of GPR119 receptors that shows similar potency to OEA at both recombinant mouse and human GPR119 receptors, exhibiting EC50 values of 5.6 and 7.9 uM, respectively. MedChem Express
      PSN632408 is an optimized agonist of GPR119 receptors that shows similar potency to OEA at both recombinant mouse and human GPR119 receptors, exhibiting EC50 values of 5.6 and 7.9 uM, respectively.; IC50 value: 5.6/7.9 uM ( recombinant mouse/ human GPR119) [1]; Target: GPR119 agonist; Systemic administration of PSN632408 (30 mg/kgintraperitoneally) suppresses food intake, reduces weight gain, and white adipose tissue deposition in rats. MedChem Express HY-16673

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.5±32.9 °C
Index of Refraction: 1.564
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.39
ACD/KOC (pH 5.5): 410.19
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.39
ACD/KOC (pH 7.4): 410.20
Polar Surface Area: 91 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 288.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.93E-007 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):  62.69
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.401E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0304
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9210  (months      )
   Biowin4 (Primary Survey Model) :   3.3395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2982
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1827
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  5.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5041 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5208
      Log Koc:  3.717 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.042 (BCF = 11.01)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.819E+012  hours   (2.425E+011 days)
    Half-Life from Model Lake : 6.349E+013  hours   (2.645E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       4.69e-009       4.98         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr




                    

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