ChemSpider 2D Image | MSDC-0160 | C19H18N2O4S

MSDC-0160

  • Molecular FormulaC19H18N2O4S
  • Average mass370.422 Da
  • Monoisotopic mass370.098724 Da
  • ChemSpider ID8604670

More details:

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

146062-49-9 [RN]
2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]- [ACD/Index Name]
5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-2,4-thiazolidinedione
5-{4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]benzyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-{4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]benzyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
5-{4-[2-(5-Éthyl-2-pyridinyl)-2-oxoéthoxy]benzyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
5-{4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]benzyl}-1,3-thiazolidine-2,4-dione
MFCD00916084
MITOGLITAZONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

29I7RP18RG [DBID]
UNII:29I7RP18RG [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T2607

    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 5799
      Insulin and insulin-like Receptors Tocris Bioscience 5799
      Insulin sensitizer; enhances insulin sensitivity and lowers blood-glucose levels in diabetic mouse models. Inhibits mitochondria pyruvate carriers; increases mitochondrial respiration rates, leading to a reduction in expression of lipogenic enzymes. Suppresses gluconeogenesis and lipogenesis in primary hepatocytes. Exhibits low binding affinity and activity at PPAR? (EC50 = 23.7 ?M). Tocris Bioscience 5799
      Insulin sensitizer; enhances insulin sensitivity and lowers blood-glucose levels in diabetic mouse models. Inhibits mitochondria pyruvate carriers; increases mitochondrial respiration rates, leading to a reduction in expression of lipogenic enzymes. Suppresses gluconeogenesis and lipogenesis in primary hepatocytes. Exhibits low binding affinity and activity at PPARgamma (EC50 = 23.7 muM). Tocris Bioscience 5799
      Insulin sensitizer; exhibits low binding affinity at PPAR? Tocris Bioscience 5799
      Insulin sensitizer; exhibits low binding affinity at PPARgamma Tocris Bioscience 5799
      mTOT TargetMol T2607
      Others TargetMol T2607
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 5799

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

Density: 1.3±0.1 g/cm3
Boiling Point: 623.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.1±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 14.62
ACD/KOC (pH 5.5): 227.99
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 22.48
Polar Surface Area: 111 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 281.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-015  (Modified Grain method)
    Subcooled liquid VP: 3.77E-012 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):  27.87
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.374E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -12.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.2809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9361  (months      )
   Biowin4 (Primary Survey Model) :   3.2124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1020
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3376
 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):  5.03E-010 Pa (3.77E-012 mm Hg)
  Log Koa (Koawin est  ): 14.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E+003 
       Octanol/air (Koa) model:  158 
   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 =  52.6498 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.438 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    :  3693
      Log Koc:  3.567 

 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 = 0.464 (BCF = 2.912)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.463E+010  hours   (3.109E+009 days)
    Half-Life from Model Lake : 8.141E+011  hours   (3.392E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.03            4.88         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

Click to predict properties on the Chemicalize site


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