ChemSpider 2D Image | turofexorate isopropyl | C25H24F2N2O3

turofexorate isopropyl

  • Molecular FormulaC25H24F2N2O3
  • Average mass438.466 Da
  • Monoisotopic mass438.175507 Da
  • ChemSpider ID8201699

More details:

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

3-(3,4-Difluorobenzoyl)-1,1-diméthyl-1,2,3,6-tétrahydroazépino[4,5-b]indole-5-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-(3,4-Difluoro-benzoyl)-1,1-dimethylene-1,2,3,6-tetrahydro-azepino [4,5-b]indole-5-carboxylic acid isopropyl ester
3-(3,4-difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethyl-Azepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester
629664-81-9 [RN]
Azepino[4,5-b]indole-5-carboxylic acid, 3-(3,4-difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethyl-, 1-methylethyl ester [ACD/Index Name]
FXR 450
Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate [ACD/IUPAC Name]
isopropyl de turofexorate [French] [INN]
Isopropyl-3-(3,4-difluorbenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indol-5-carboxylat [German] [ACD/IUPAC Name]
isopropylis turofexoras [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9095 [DBID]
FXR-450 [DBID]
WAY 362450 [DBID]
WAY-362450 [DBID]
XL335 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ; MedChem Express HY-50911
      FXR MedChem Express HY-50911
      Others MedChem Express HY-50911
      WAY-362450 (XL335; Turofexorate isopropyl) is a highly potent, selective, and orally active farnesoid X receptor (FXR) agonist with an EC50 of 4 nM.WAY-362450 is useful for dyslipidemia. MedChem Express
      WAY-362450 (XL335; Turofexorate isopropyl) is a highly potent, selective, and orally active farnesoid X receptor (FXR) agonist with an EC50 of 4 nM.WAY-362450 is useful for dyslipidemia.; IC50 value: 4 nM (EC50); Target: FXR MedChem Express HY-50911
      WAY-362450 (XL335; Turofexorate isopropyl) is a highly potent, selective, and orally active farnesoid X receptor (FXR) agonist with an EC50 of 4 nM.WAY-362450 is useful for dyslipidemia.;IC50 value: 4 nM (EC50);Target: FXR MedChem Express HY-50911

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.1±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4053.95
ACD/KOC (pH 5.5): 13308.01
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4053.95
ACD/KOC (pH 7.4): 13308.01
Polar Surface Area: 62 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 343.6±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.09715
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -13.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8808
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2902  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2399
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 18.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  1.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.4838 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.664E+005
      Log Koc:  5.884 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.140 (BCF = 1379)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.891E+012  hours   (1.205E+011 days)
    Half-Life from Model Lake : 3.154E+013  hours   (1.314E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       5.2e-007        0.979        1000       
   Water     2.92            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 9.45e+003 hr

Click to predict properties on the Chemicalize site


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