grapiprant C26H29N5O3S structure

C26H29N5O3S structure
Molecular Formula C26H29N5O3S
Average mass 491.605 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 138.2±0.5 cm3
Polarizability 54.8±0.5 10-24cm3
Surface Tension 49.5±7.0 dyne/cm
Molar Volume 380.3±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-16781
      GPCR/G protein; MedChem Express HY-16781
      Grapiprant is a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2).; Target: prostaglandin receptor; in vitro: Grapiprant is a novel pharmacologically active ingredient, acts as a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2). MedChem Express HY-16781
      Grapiprant is a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2).;Target: prostaglandin receptor;In vitro: Grapiprant is a novel pharmacologically active ingredient, acts as a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2). [1];In vivo: Grapiprant is currently under development for use in humans and dogs for the control of pain and inflammation associated with osteoarthritis. [1] Results suggested the safety of long-term oral administration of grapiprant to dogs. Efficacy of grapiprant in the treatment of dogs with osteoarthritis needs to be evaluated in other studies. [2] MedChem Express HY-16781
      Prostaglandin Receptor MedChem Express HY-16781

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 138.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 36.05
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 53.44
Polar Surface Area: 114 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 380.3±7.0 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) = 5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 746.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): 327.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.58E-018 (Modified Grain method)
 Subcooled liquid VP: 9.47E-015 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): 0.02695
 log Kow used: 5.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.040726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.70E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.593E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.24 (KowWin est)
 Log Kaw used: -18.562 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 23.802
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7869
 Biowin2 (Non-Linear Model) : 0.2522
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7385 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7958 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.6136
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4353
 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): 1.26E-012 Pa (9.47E-015 mm Hg)
 Log Koa (Koawin est ): 23.802
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.38E+006 
 Octanol/air (Koa) model: 1.56E+011 
 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 = 214.5834 E-12 cm3/molecule-sec
 Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.598 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 3.782E+006
 Log Koc: 6.578 

 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 = 3.338 (BCF = 2176)
 log Kow used: 5.24 (estimated)

 Volatilization from Water:
 Henry LC: 6.7E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.938E+017 hours (8.073E+015 days)
 Half-Life from Model Lake : 2.114E+018 hours (8.807E+016 days)

 Removal In Wastewater Treatment:
 Total removal: 83.98 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 83.26 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 2.29e-006 1.2 1000 
 Water 2.47 4.32e+003 1000 
 Soil 77.4 8.64e+003 1000 
 Sediment 20.1 3.89e+004 0 
 Persistence Time: 1.02e+004 hr




 

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