Pirfenidone C12H11NO structure – Flashcards

Flashcard maker : Ray Collins

Molecular Formula C12H11NO
Average mass 185.222 Da
Density 1.1±0.1 g/cm3
Boiling Point 329.1±15.0 °C at 760 mmHg
Flash Point 152.7±11.6 °C
Molar Refractivity 55.1±0.3 cm3
Polarizability 21.8±0.5 10-24cm3
Surface Tension 43.3±3.0 dyne/cm
Molar Volume 162.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      109 °C TCI P1871
      96-97 °C Oakwood
      108-110 °C LabNetwork LN00010457
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0673
      DMSO 37 mg/mL; Water <1 mg/mL MedChem Express http://www.medchemexpress.com/Ebastine.html, HY-B0673
      Soluble to 20 mM in water Tocris Bioscience 1093
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      109 °C TCI
      109 °C TCI P1871
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 076078
    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T2386
    • Drug Status:

      approved BIONET-Key Organics KS-5041
    • Compound Source:

      synthetic; AMR-69 Microsource
    • Bio Activity:

      Antifibrotic agent, effective in models of pulmonary and lung fibrosis. Inhibits collagen production and fibroblast proliferation. Regulates cytokine levels following oral administration in vivo. Pote
      nt scavenger of free radicals and inhibitor of lipid peroxidation. Tocris Bioscience 1093
      Antifibrotic agent, effective in models of pulmonary and lung fibrosis. Inhibits collagen production and fibroblast proliferation. Regulates cytokine levels following oral administration in vivo. Potent scavenger of free radicals and inhibitor of lipid peroxidation. Tocris Bioscience 1093
      Antifibrotic agent; regulates cytokine levels in vivo Tocris Bioscience 1093
      Cell Biology Tocris Bioscience 1093
      Cytokine and NF-kB Signaling Tocris Bioscience 1093
      Immunology/Inflammation TargetMol T2386
      Pirfenidone(AMR69) is an inhibitor for TGF-? production and TGF-? stimulated collagen production, reduces production of TNF-? and IL-1?, and also has anti-fibrotic and anti-inflammatory properties. MedChem Express HY-B0673
      Signal Transduction Tocris Bioscience 1093
      TGF-?? TargetMol T2386
      TGF-beta/Smad MedChem Express HY-B0673
      TGF-beta/Smad; MedChem Express HY-B0673

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

Density: 1.1±0.1 g/cm3
Boiling Point: 329.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 152.7±11.6 °C
Index of Refraction: 1.592
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.37
ACD/KOC (pH 5.5): 198.32
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.37
ACD/KOC (pH 7.4): 198.32
Polar Surface Area: 20 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 162.8±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) = 1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 338.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.68E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000253 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): 1205
 log Kow used: 1.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1728.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.16E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.91 (KowWin est)
 Log Kaw used: -5.427 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.337
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9976
 Biowin2 (Non-Linear Model) : 0.9924
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7576 (weeks )
 Biowin4 (Primary Survey Model) : 3.7908 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3478
 Biowin6 (MITI Non-Linear Model): 0.2262
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2909
 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): 0.0337 Pa (0.000253 mm Hg)
 Log Koa (Koawin est ): 7.337
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.89E-005 
 Octanol/air (Koa) model: 5.33E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0032 
 Mackay model : 0.00706 
 Octanol/air (Koa) model: 0.000426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.4525 E-12 cm3/molecule-sec
 Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.447 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
 Half-Life = 0.218 Days (at 7E11 mol/cm3)
 Half-Life = 5.224 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 324.5
 Log Koc: 2.511 

 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 = 0.774 (BCF = 5.938)
 log Kow used: 1.91 (estimated)

 Volatilization from Water:
 Henry LC: 9.16E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8700 hours (362.5 days)
 Half-Life from Model Lake : 9.503E+004 hours (3960 days)

 Removal In Wastewater Treatment:
 Total removal: 2.18 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.08 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.251 2.53 1000 
 Water 31.7 360 1000 
 Soil 68 720 1000 
 Sediment 0.102 3.24e+003 0 
 Persistence Time: 436 hr


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