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Home Page Flashcards sobetirome C20H24O4 structure - Flashcards

sobetirome C20H24O4 structure – Flashcards

Flashcard maker : Viola Marenco

Molecular Formula C20H24O4
Average mass 328.402 Da
Density 1.2±0.1 g/cm3
Boiling Point 510.2±45.0 °C at 760 mmHg
Flash Point 178.9±22.2 °C
Molar Refractivity 94.2±0.3 cm3
Polarizability 37.3±0.5 10-24cm3
Surface Tension 45.9±3.0 dyne/cm
Molar Volume 285.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      DMSO 80 mg/ml; Water <1 mg/ml MedChem Express HY-14823
      in DMSO MedChem Express http://www.medchemexpress.com/Teneligliptin-hydrobromide.html, HY-14823
      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 4554
  • Miscellaneous

    • Bio Activity:

      High affinity thyroid receptor ? (TR?) and TR? 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

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

Click to predict properties on the Chemicalize site

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