ChemSpider 2D Image | sobetirome | C20H24O4

sobetirome

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID8037944

More details:






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

[4-(4-Hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy]acetic acid [ACD/IUPAC Name]
[4-(4-Hydroxy-3-isopropylbenzyl)-3,5-dimethylphenoxy]essigsäure [German] [ACD/IUPAC Name]
{4-[4-hydroxy-3-(propan-2-yl)benzyl]-3,5-dimethylphenoxy}acetic acid
2-[4-[[4-Hydroxy-3-(1-methylethyl)phenyl]methyl]-3,5-dimethylphenoxy]acetic acid
211110-63-3 [RN]
9089
Acetic acid, 2-[4-[[4-hydroxy-3-(1-methylethyl)phenyl]methyl]-3,5-dimethylphenoxy]- [ACD/Index Name]
Acide [4-(4-hydroxy-3-isopropylbenzyl)-3,5-diméthylphénoxy]acétique [French] [ACD/IUPAC Name]
QV1OR C1 E1 D1R DQ CY1&1 [WLN]
sobetiroma [Spanish] [INN]
More...

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

GC-1 [DBID]
QRX-431 [DBID]
C15618 [DBID]
CCRIS 4693 [DBID]
CHEMBL107400 [DBID]
GC 1 [DBID]
GC 1 compound [DBID]
QRX 431 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      High affinity thyroid receptor ? (TR?) and TR? agonist; thyromimetic Tocris Bioscience 4554
      High affinity thyroid receptor alpha (TRalpha) and TRbeta agonist; thyromimetic Tocris Bioscience 4554
      Nuclear Receptors Tocris Bioscience 4554
      Other Nuclear Receptors Tocris Bioscience 4554
      Others MedChem Express HY-14823
      Sobetirome(GC-1; QRX-431) is a member of a class of compounds known as selective thyromimetics. MedChem Express http://www.medchemexpress.com/Teneligliptin-hydrobromide.html, HY-14823
      Sobetirome(GC-1; QRX-431) is a member of a class of compounds known as selective thyromimetics. Sobetirome is thyroid hormone beta-receptor agonist. ;IC50 value:;Target: thyroid hormone beta-receptor agonistSobetirome selectively binds to and activates TRbeta over TRalpha and this receptor selectivity led to the hypothesis that sobetirome would lower cholesterol through activation of liver TRbeta without stimulating cardiac function through TRalpha activation in the heart. The tissue selective thyromimetic properties of sobetirome have been demonstrated in numerous animal models, which led to its clinical development as a novel cholesterol-lowering agent. Treatment of hypercholestemia obesity, and thyroid proliferative disorders. MedChem Express HY-14823
      Thyromimetic; high affinity agonist at thyroid hormone receptor (TR) ? and TR? receptors (KD values are 67 and 440 pM respectively). Displays 5- and 100-fold greater potency than the endogenous agonis t T3 in vitro at TR?1 and TR?1 receptors respectively. Promotes reverse cholesterol transport in chow- and fat-fed mice. Induces proliferation of hepatocytes and pancreatic acinar cells in rats indepe ndent of prior tissue injury. Tocris Bioscience 4554
      Thyromimetic; high affinity agonist at thyroid hormone receptor (TR) ? and TR? receptors (KD values are 67 and 440 pM respectively). Displays 5- and 100-fold greater potency than the endogenous agonist T3 in vitro at TR?1 and TR?1 receptors respectively. Promotes reverse cholesterol transport in chow- and fat-fed mice. Induces proliferation of hepatocytes and pancreatic acinar cells in rats independent of prior tissue injury. Tocris Bioscience 4554
      Thyromimetic; high affinity agonist at thyroid hormone receptor (TR) beta and TRalpha receptors (KD values are 67 and 440 pM respectively). Displays 5- and 100-fold greater potency than the endogenous agonist T3 in vitro at TRalpha1 and TRbeta1 receptors respectively. Promotes reverse cholesterol transport in chow- and fat-fed mice. Induces proliferation of hepatocytes and pancreatic acinar cells in rats independent of prior tissue injury. Tocris Bioscience 4554

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 510.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 178.9±22.2 °C
Index of Refraction: 1.575
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 10.20
ACD/KOC (pH 5.5): 41.68
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.87
Polar Surface Area: 67 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 285.0±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-008 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):  1.849
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8546 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-013  atm-m3/mole
   Group Method:   4.35E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.936E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1303
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2754
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 16.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  4.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.4136 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.673E+004
      Log Koc:  4.224 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.883E+009  hours   (1.201E+008 days)
    Half-Life from Model Lake : 3.145E+010  hours   (1.311E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.000124        1.23         1000       
   Water     5.89            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  32.3            8.1e+003     0          
     Persistence Time: 2.65e+003 hr




                    

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