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ChemSpider 2D Image | GW501516 | C21H18F3NO3S2

GW501516

  • Molecular FormulaC21H18F3NO3S2
  • Average mass453.498 Da
  • Monoisotopic mass453.068024 Da
  • ChemSpider ID7979723

More details:

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

{2-Methyl-4-[({4-methyl-2-[4-(trifluormethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
{2-Methyl-4-{{4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl}methylthio}phenoxy}acetic acid
2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]-acetic acid
2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxyacetic acid
317318-70-0 [RN]
7I2HA1NU22
Acetic acid, 2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methyl]thio]phenoxy]- [ACD/Index Name]
Acide {2-méthyl-4-[({4-méthyl-2-[4-(trifluorométhyl)phényl]-1,3-thiazol-5-yl}méthyl)sulfanyl]phénoxy}acétique [French] [ACD/IUPAC Name]
AI9105500
More...

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

18515150 [DBID]
GW-501516 [DBID]
GSK-516 [DBID]
GW-516 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO ?112mg/mL Water <1.2mg/mL Ethanol ?3.7mg/mL MedChem Express HY-10838
      DMSO:50 mg/ml; DMF:25 mg/ml;methanol: 50 mg/ml; MedChem Express HY-10838
      Soluble to 100 mM in DMSO and to 50 mM in ethanol Tocris Bioscience 5674
  • Miscellaneous

    • Chemical Class:

      An aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by <ital>p</ital>-trifluoromethylphenyl and methyl groups, respectively. ChEBI CHEBI:73726
      An aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively. ChEBI CHEBI:73726

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10838
      Cell Cycle/DNA Damage; NF-KB; MedChem Express HY-10838
      GW501516(GSK-516; GW1516) is a potent and highly selective PPAR?/? agonist, with EC50 of 1 nM, with 1000-fold selectivity over hPPAR? and hPPAR?.; IC50 Value: 1 nM(EC50); Target: PPAR?/?; in vitro: GW501516 is demonstrated to be 1000-fold more selective in comparison to existing subtypes. MedChem Express HY-10838
      Nuclear Receptors Tocris Bioscience 5674
      Potent and selective PPAR? agonist Tocris Bioscience 5674
      Potent and selective PPAR? agonist (EC50 = 1.2 nM). Displays in vitro. Also increase serum HDL cholesterol and lowers small, dense LDL levels in obesity in vivo models. Tocris Bioscience 5674
      Potent and selective PPARdelta agonist Tocris Bioscience 5674
      Potent and selective PPARdelta agonist (EC50 = 1.2 nM). Displays in vitro. Also increase serum HDL cholesterol and lowers small, dense LDL levels in obesity in vivo models. Tocris Bioscience 5674
      PPAR MedChem Express HY-10838
      PPAR Receptors Tocris Bioscience 5674
      PPARdelta Receptors Tocris Bioscience 5674
      PPARs Tocris Bioscience 5674

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

Density: 1.4±0.1 g/cm3
Boiling Point: 584.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.3±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 47.53
ACD/KOC (pH 5.5): 121.51
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 5.92
Polar Surface Area: 113 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 318.1±5.0 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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-012  (Modified Grain method)
    Subcooled liquid VP: 9.28E-010 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):  0.01073
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015846 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 :   2.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -12.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3252
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8408  (months      )
   Biowin4 (Primary Survey Model) :   3.2447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0743
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1920
 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):  1.24E-007 Pa (9.28E-010 mm Hg)
  Log Koa (Koawin est  ): 18.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  7.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8181 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.524E+005
      Log Koc:  5.742 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.468E+010  hours   (2.279E+009 days)
    Half-Life from Model Lake : 5.966E+011  hours   (2.486E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       8.16e-005       6            1000       
   Water     1.63            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 5.81e+003 hr

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