ChemSpider 2D Image | SB-228357 | C22H17F4N3O2

SB-228357

  • Molecular FormulaC22H17F4N3O2
  • Average mass431.383 Da
  • Monoisotopic mass431.125702 Da
  • ChemSpider ID391619

More details:

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

181629-93-6 [RN]
1H-Indole-1-carboxamide, N-[3-fluoro-5-(3-pyridinyl)phenyl]-2,3-dihydro-5-methoxy-6-(trifluoromethyl)- [ACD/Index Name]
5RDN2E8E97
N-(3-fluoro-5-(pyridin-3-yl)phenyl)-5-methoxy-6-(trifluoromethyl)indoline-1-carboxamide
N-[3-Fluor-5-(3-pyridinyl)phenyl]-5-methoxy-6-(trifluormethyl)-1-indolincarboxamid [German] [ACD/IUPAC Name]
N-[3-Fluoro-5-(3-pyridinyl)phenyl]-5-methoxy-6-(trifluoromethyl)-1-indolinecarboxamide [ACD/IUPAC Name]
N-[3-Fluoro-5-(3-pyridinyl)phényl]-5-méthoxy-6-(trifluorométhyl)-1-indolinecarboxamide [French] [ACD/IUPAC Name]
N-[3-Fluoro-5-(pyridin-3-yl)phenyl]-5-methoxy-6-(trifluoromethyl)indoline-1-carboxamide
SB-228357
[181629-93-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB 228357 [DBID]
C11742 [DBID]
EU-0100620 [DBID]
Lopac-S-2318 [DBID]
NCGC00015935-01 [DBID]
NCGC00025130-01 [DBID]
SCH 13521 | [DBID]
Tocris-1375 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold under license Tocris Bioscience 1375

    • Bio Activity:

      5-HT Receptors Tocris Bioscience 1375
      5-HT2 Receptors Tocris Bioscience 1375
      5-HT2C/2B antagonist/inverse agonist Tocris Bioscience 1375
      5-HT2C/2B receptor antagonist (pKi values are 7.0, 8.1 and 9.1 at 5-HT2A, 2B and 2C receptors respectively). Displays inverse agonism in a 5-HT-stimulated PI hydrolysis model of 5-HT2C receptor functi on. Orally active in vivo. Tocris Bioscience 1375
      5-HT2C/2B receptor antagonist (pKi values are 7.0, 8.1 and 9.1 at 5-HT2A, 2B and 2C receptors respectively). Displays inverse agonism in a 5-HT-stimulated PI hydrolysis model of 5-HT2C receptor function. Orally active in vivo. Tocris Bioscience 1375
      7-TM Receptors Tocris Bioscience 1375

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

Density: 1.4±0.1 g/cm3
Boiling Point: 625.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.0±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 999.12
ACD/KOC (pH 5.5): 4825.36
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1004.27
ACD/KOC (pH 7.4): 4850.22
Polar Surface Area: 54 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 308.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.09498
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7562
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9788  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3016
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4749
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4996 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+006
      Log Koc:  6.004 

 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 = 3.189 (BCF = 1543)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+010  hours   (7.585E+008 days)
    Half-Life from Model Lake : 1.986E+011  hours   (8.275E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       3.18e-005       2.48         1000       
   Water     2.82            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  15.3            3.89e+004    0          
     Persistence Time: 9.59e+003 hr

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