Pitolisant C17H26ClNO structure

C17H26ClNO structure
Molecular Formula C17H26ClNO
Average mass 295.847 Da
Density 1.1±0.1 g/cm3
Boiling Point 398.7±32.0 °C at 760 mmHg
Flash Point 194.9±25.1 °C
Molar Refractivity 85.6±0.3 cm3
Polarizability 33.9±0.5 10-24cm3
Surface Tension 38.7±3.0 dyne/cm
Molar Volume 280.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-12199
      GPCR/G protein; MedChem Express HY-12199
      Histamine Receptor MedChem Express HY-12199
      Pitolisant (BF2.649) is a novel, potent, and selective nonimidazole inverse agonist at the recombinant human H3 receptor (Ki=0.16 nM). MedChem Express
      Pitolisant (BF2.649) is a novel, potent, and selective nonimidazole inverse agonist at the recombinant human H3 receptor (Ki=0.16 nM).; IC50 Value: 0.16 nM (Ki value); 1.5 nM (EC50) [1]; Target: H3 receptor; BF2.649 behaved as a competitive antagonist with a Ki value of 0.16 nM and as an inverse agonist with an EC50 value of 1.5 nM and an intrinsic activity approximately 50% higher than that of ciproxifan.; in vitro: BF2.649 behaved as a competitive antagonist with a Ki value of 0.16 nM and as an inverse agonist with an EC50 value of 1.5 nM and an intrinsic activity approximately 50% higher than that of ciproxifan. MedChem Express HY-12199
      Pitolisant (BF2.649) is a novel, potent, and selective nonimidazole inverse agonist at the recombinant human H3 receptor (Ki=0.16 nM).;IC50 Value: 0.16 nM (Ki value); 1.5 nM (EC50) [1];Target: H3 receptorBF2.649 behaved as a competitive antagonist with a Ki value of 0.16 nM and as an inverse agonist with an EC50 value of 1.5 nM and an intrinsic activity approximately 50% higher than that of ciproxifan.;In vitro: BF2.649 behaved as a competitive antagonist with a Ki value of 0.16 nM and as an inverse agonist with an EC50 value of 1.5 nM and an intrinsic activity approximately 50% higher than that of ciproxifan. Pitolisant in vitro potency was approximately 6 times lower at the rodent receptor [1].;In vivo: In mice, the oral bioavailability coefficient, i.e., the ratio of plasma areas under the curve after oral and i.v. administrations, respectively, was 84%. BF2.649 dose dependently enhanced tele-methylhistamine levels in mouse brain, an index of histaminergic neuron activity, w MedChem Express HY-12199

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

Density: 1.1±0.1 g/cm3
Boiling Point: 398.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.9±25.1 °C
Index of Refraction: 1.523
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 5.88
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 66.70
Polar Surface Area: 12 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 280.1±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) = 4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 366.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 121.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.76E-006 (Modified Grain method)
 Subcooled liquid VP: 5.2E-005 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): 7.823
 log Kow used: 4.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.19E-008 atm-m3/mole
 Group Method: 2.74E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.866E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.95 (KowWin est)
 Log Kaw used: -5.475 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.425
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0737
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0004 (months )
 Biowin4 (Primary Survey Model) : 2.8893 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0777
 Biowin6 (MITI Non-Linear Model): 0.0294
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.8719
 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): 0.00693 Pa (5.2E-005 mm Hg)
 Log Koa (Koawin est ): 10.425
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000433 
 Octanol/air (Koa) model: 0.00653 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0154 
 Mackay model : 0.0335 
 Octanol/air (Koa) model: 0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 127.1685 E-12 cm3/molecule-sec
 Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.009 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.661E+004
 Log Koc: 4.220 

 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 = 3.112 (BCF = 1294)
 log Kow used: 4.95 (estimated)

 Volatilization from Water:
 Henry LC: 2.74E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.675E+005 hours (1.531E+004 days)
 Half-Life from Model Lake : 4.01E+006 hours (1.671E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 76.05 percent
 Total biodegradation: 0.67 percent
 Total sludge adsorption: 75.39 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 0.0088 2.02 1000 
 Water 6.94 1.44e+003 1000 
 Soil 74.1 2.88e+003 1000 
 Sediment 19 1.3e+004 0 
 Persistence Time: 3.07e+003 hr




 

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