ChemSpider 2D Image | Lumacaftor | C24H18F2N2O5

Lumacaftor

  • Molecular FormulaC24H18F2N2O5
  • Average mass452.407 Da
  • Monoisotopic mass452.118378 Da
  • ChemSpider ID17611836

More details:






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

3-(6-{[1-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-cyclopropanecarbonyl]-amino}-3-methyl-pyridin-2-yl)-benzoic acid
3-[6-({[1-(2,2-Difluor-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-3-methyl-2-pyridinyl]benzoesäure [German] [ACD/IUPAC Name]
3-[6-({[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-3- methylpyridin-2-yl]benzoic acid
3-[6-({[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-3-methyl-2-pyridinyl]benzoic acid [ACD/IUPAC Name]
3-[6-({[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-3-methylpyridin-2-yl]benzoic acid
936727-05-8 [RN]
9449
Acide 3-[6-({[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-3-méthyl-2-pyridinyl]benzoïque [French] [ACD/IUPAC Name]
benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]- [ACD/Index Name]
EGP8L81APK
More...

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

VRT-826809 [DBID]
VX-809 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 076501
    • Target Organs:

      CFTR modulator TargetMol T2595
    • Chemical Class:

      An aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridi n-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. ChEBI CHEBI:90951
    • Bio Activity:

      CFTR MedChem Express HY-13262
      CFTR TargetMol T2595
      Membrane Transporter/Ion Channel MedChem Express HY-13262
      Membrane Transporter/Ion Channel TargetMol T2595
      Membrane Transporter/Ion Channel; MedChem Express HY-13262
      VX-809 acts to correct CFTR mutations common in cystic fibrosis by increasing mutant CFTR (F508del-CFTR) maturation,EC50 of 0.1 ?M. MedChem Express HY-13262

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

Density: 1.5±0.1 g/cm3
Boiling Point: 653.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 348.7±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 68.75
ACD/KOC (pH 5.5): 255.46
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 2.73
ACD/KOC (pH 7.4): 10.13
Polar Surface Area: 98 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 298.3±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-015  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  0.002388
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019925 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 :   3.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -18.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7152
   Biowin2 (Non-Linear Model)     :   0.8439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4035  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5516
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6083
 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):  6.07E-010 Pa (4.55E-012 mm Hg)
  Log Koa (Koawin est  ): 25.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E+003 
       Octanol/air (Koa) model:  8.89E+012 
   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 =  47.7577 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.688 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    :  2.127E+004
      Log Koc:  4.328 

 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: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.129E+017  hours   (1.304E+016 days)
    Half-Life from Model Lake : 3.413E+018  hours   (1.422E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       1.47e-009       5.38         1000       
   Water     0.708           4.32e+003    1000       
   Soil      54.2            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 1.45e+004 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form