ChemSpider 2D Image | timapiprant | C21H17FN2O2

timapiprant

  • Molecular FormulaC21H17FN2O2
  • Average mass348.370 Da
  • Monoisotopic mass348.127411 Da
  • ChemSpider ID9637014

More details:

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

[3-(2-Chinolinylmethyl)-5-fluor-2-methyl-1H-indol-1-yl]essigsäure [German] [ACD/IUPAC Name]
[5-Fluoro-2-methyl-3-(2-quinolinylmethyl)-1H-indol-1-yl]acetic acid [ACD/IUPAC Name]
[5-FLUORO-2-METHYL-3-(QUINOLIN-2-YLMETHYL)INDOL-1-YL]ACETIC ACID
04XB9TB8OL
1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)- [ACD/Index Name]
2-{5-FLUORO-2-METHYL-3-[(QUINOLIN-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID
851723-84-7 [RN]
Acide [5-fluoro-2-méthyl-3-(2-quinoléinylméthyl)-1H-indol-1-yl]acétique [French] [ACD/IUPAC Name]
OC000459
OC-459
More...

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

10483 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      GPR antagonist TargetMol T2664

    • Bio Activity:

      DP2 TargetMol T2664
      Endocrinology/ Hormones TargetMol T2664
      GPCR/G protein MedChem Express HY-15342
      GPCR/G protein; MedChem Express HY-15342
      OC000459 is a potent and selective D prostanoid receptor 2 (DP2) antagonist with IC50 of 13 nM. MedChem Express
      OC000459 is a potent and selective D prostanoid receptor 2 (DP2) antagonist with IC50 of 13 nM.; IC50 Value: 13 nM( Ki for hrCRTH2); 3 nM( Ki for Rat rCRTH2);13 nM(Ki for human native CRTH2); Target: D prostanoid receptor 2; CRTH2 (chemoattractant receptor expressed on T-helper (Th) type 2 cells) is a G-protein-coupled receptor expressed by Th2 lymphocytes and eosinophils that mediates prostaglandin (PG)D(2)-driven chemotaxis[1]. MedChem Express HY-15342
      Prostaglandin Receptor MedChem Express HY-15342

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 43.42
ACD/KOC (pH 5.5): 194.98
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 4.66
Polar Surface Area: 55 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 268.6±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    Subcooled liquid VP: 7.09E-009 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):  0.2817
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.673E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -13.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2373  (months      )
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0166
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3036
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 17.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  5.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2905 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.403E+005
      Log Koc:  5.532 

 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: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.305E+011  hours   (2.21E+010 days)
    Half-Life from Model Lake : 5.787E+012  hours   (2.411E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.74e-006       1.27         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr

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