Losmapimod C22H26FN3O2 structure

C22H26FN3O2 structure
Molecular Formula C22H26FN3O2
Average mass 383.459 Da
Density 1.2±0.1 g/cm3
Boiling Point 529.4±50.0 °C at 760 mmHg
Flash Point 274.0±30.1 °C
Molar Refractivity 105.8±0.4 cm3
Polarizability 41.9±0.5 10-24cm3
Surface Tension 51.1±5.0 dyne/cm
Molar Volume 317.0±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      p38 MAPK inhibitor TargetMol T2277
    • Drug Status:

      trials BIONET-Key Organics GE-0056
    • Bio Activity:

      Losmapimod (GW856553X; SB856553; GSK-AHAB) is a selective, potent, and orally active p38 MAPK inhibitor with pKi of 8.1 and 7.6 for p38? and p38?, respectively.; IC50 value: 8.1/7.6 (pKi, p38?/p38?) [1]; Target: p38 MAPK; in vitro: In SHR-SPs receiving a salt-fat diet (SFD), chronic treatment with GSK-AHAB significantly and dose-dependently improved survival, endothelial-dependent and -independent vascular relaxation, and indices of renal function, and it attenuated dyslipidemia, hypertension, cardiac remodeling, plasma renin activity (PRA), aldosterone, and interleukin-1beta (IL-1beta) [1]. MedChem Express HY-10402
      MAPK MedChem Express HY-10402
      MAPK Signaling TargetMol T2277
      MAPK; MedChem Express HY-10402
      p38 MAPK MedChem Express HY-10402
      p38??/p38?? TargetMol T2277

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.01
ACD/KOC (pH 5.5): 1152.97
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.26
ACD/KOC (pH 7.4): 1146.51
Polar Surface Area: 71 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 317.0±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) = 4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 597.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 258.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.35E-013 (Modified Grain method)
 Subcooled liquid VP: 8.33E-011 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): 0.6933
 log Kow used: 4.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 118.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.39 (KowWin est)
 Log Kaw used: -13.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.442
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1085
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3353 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.4781 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0612
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2551
 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): 1.11E-008 Pa (8.33E-011 mm Hg)
 Log Koa (Koawin est ): 17.442
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 270 
 Octanol/air (Koa) model: 6.79E+004 
 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 = 19.2693 E-12 cm3/molecule-sec
 Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.661 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 : 1.829E+004
 Log Koc: 4.262 

 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 = 2.679 (BCF = 477.1)
 log Kow used: 4.39 (estimated)

 Volatilization from Water:
 Henry LC: 2.17E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.283E+011 hours (2.201E+010 days)
 Half-Life from Model Lake : 5.764E+012 hours (2.402E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 50.14 percent
 Total biodegradation: 0.48 percent
 Total sludge adsorption: 49.66 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 6.59e-005 13.3 1000 
 Water 3.69 4.32e+003 1000 
 Soil 92 8.64e+003 1000 
 Sediment 4.29 3.89e+004 0 
 Persistence Time: 8.46e+003 hr




 

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