ChemSpider 2D Image | BMS309403 | C31H26N2O3

BMS309403

  • Molecular FormulaC31H26N2O3
  • Average mass474.550 Da
  • Monoisotopic mass474.194336 Da
  • ChemSpider ID17279499

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

{[2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-3-biphenylyl]oxy}acetic acid [ACD/IUPAC Name]
{[2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-3-biphenylyl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[2'-(5-ethyl-3,4-diphenylpyrazol-1-yl)-[1,1'-biphenyl]-3-yl]oxy}acetic acid
2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid
2-[[2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]acetic acid
2-{[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl]oxy}acetic acid
300657-03-8 [RN]
Acetic acid, 2-[[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]- [ACD/Index Name]
Acide {[2'-(5-éthyl-3,4-diphényl-1H-pyrazol-1-yl)-3-biphénylyl]oxy}acétique [French] [ACD/IUPAC Name]
BMS309403
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M5X9XSU6J5 [DBID]
CCRIS 4693 [DBID]
UNII:M5X9XSU6J5 [DBID]
UNII-M5X9XSU6J5 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 5258
      Cell Metabolism Tocris Bioscience 5258
      Lipid Metabolism Tocris Bioscience 5258
      Other Lipid Metabolism Tocris Bioscience 5258
      Potent and selective FABP4 inhibitor Tocris Bioscience 5258
      Potent and selective fatty acid binding protein 4, adipocyte (FABP4) inhibitor (Ki values are <2, 250 and 350 nM for FABP4, FABP3 and FABP5 respectively). Decreases fatty acid uptake in adipocytes in vitro and reduces atherosclerotic lesion area in a mouse model of atherosclerosis. Reduces blood glucose levels and increases insulin sensitivity in a mouse model of obesity. Orally active. Tocris Bioscience 5258
      Potent and selective fatty acid binding protein 4, adipocyte (FABP4) inhibitor (Ki values are <2, 250 and 350 nM for FABP4, FABP3 and FABP5 respectively). Decreases fatty acid uptake in adipocytes in vitro and reduces atherosclerotic lesion area in a mouse model of atherosclerosis. Reduces blood glucose levels and increases insulin sensitivity in a mouse model of obesity. Orally active. Tocris Bioscience 5258

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.4±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 142.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.69
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 207.10
ACD/KOC (pH 5.5): 344.32
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 10.42
ACD/KOC (pH 7.4): 17.32
Polar Surface Area: 64 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 404.1±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-016  (Modified Grain method)
    Subcooled liquid VP: 1.91E-013 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):  0.001041
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011398 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 :   2.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.458E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -14.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0371
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1812
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2559
 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):  2.55E-011 Pa (1.91E-013 mm Hg)
  Log Koa (Koawin est  ): 22.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+005 
       Octanol/air (Koa) model:  6.7E+009 
   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 =  88.4466 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 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    :  4.467E+006
      Log Koc:  6.650 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.604E+013  hours   (1.919E+012 days)
    Half-Life from Model Lake : 5.023E+014  hours   (2.093E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000983        2.9          1000       
   Water     1.66            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  58.1            8.1e+003     0          
     Persistence Time: 4.03e+003 hr

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