ChemSpider 2D Image | bempedoic acid | C19H36O5

bempedoic acid

  • Molecular FormulaC19H36O5
  • Average mass344.486 Da
  • Monoisotopic mass344.256287 Da
  • ChemSpider ID8648104

More details:

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

1EJ6Z6Q368
738606-46-7 [RN]
8-Hydroxy-2,2,14,14-tetramethylpentadecandisäure [German] [ACD/IUPAC Name]
8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid [ACD/IUPAC Name]
8-hydroxy-2,2,14,14-tétraméthylpentadécanedioïque acide [French]
Acide 8-hydroxy-2,2,14,14-tétraméthylpentadécanedioïque [French] [ACD/IUPAC Name]
acide bempédoïque [French] [INN]
ácido bempedoico [Spanish] [INN]
acidum bempedoicum [Latin] [INN]
bempedoic acid [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9891 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treat ment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. ChEBI CHEBI:149601

    • Bio Activity:

      AMPK MedChem Express HY-12357
      ETC-1002(ESP-55016) is a novel, first-in-class, orally available, once-daily LDL-C lowering small molecule; activator of hepatic AMP-activated protein kinase (AMPK); also has potent inhibitory activity against hepatic ATP-citrate lyase(IC50=29 uM).; IC50 value: 29 uM(ATP-citrate lyase) [1]; Target: AMPK activator; in vitro: ETC-1002 free acid activates AMP-activated protein kinase in a Ca(2+)/calmodulin-dependent kinase ?-independent and liver kinase ? 1-dependent manner, without detectable changes in adenylate energy charge. MedChem Express HY-12357
      PI3K/Akt/mTOR MedChem Express HY-12357
      PI3K/Akt/mTOR; MedChem Express HY-12357

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 274.2±22.4 °C
Index of Refraction: 1.486
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 15.61
ACD/KOC (pH 5.5): 94.90
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 329.4±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  3.863
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5669 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 :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5198
   Biowin2 (Non-Linear Model)     :   0.0509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9028  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7911
   Biowin6 (MITI Non-Linear Model):   0.7160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4497
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  3.05E+004 
   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 =  26.2522 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.889 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    :  1568
      Log Koc:  3.195 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.818E+010  hours   (3.257E+009 days)
    Half-Life from Model Lake : 8.529E+011  hours   (3.554E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000222        9.78         1000       
   Water     13.5            360          1000       
   Soil      75.4            720          1000       
   Sediment  11.1            3.24e+003    0          
     Persistence Time: 872 hr

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