ChemSpider 2D Image | Pitolisant | C17H26ClNO

Pitolisant

  • Molecular FormulaC17H26ClNO
  • Average mass295.847 Da
  • Monoisotopic mass295.170288 Da
  • ChemSpider ID8123714

More details:

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

1-{3-[3-(4-Chlorophenyl)propoxy]propyl}piperidine [ACD/IUPAC Name]
1-{3-[3-(4-Chlorophényl)propoxy]propyl}pipéridine [French] [ACD/IUPAC Name]
1-{3-[3-(4-Chlorphenyl)propoxy]propyl}piperidin [German] [ACD/IUPAC Name]
362665-56-3 [RN]
4BC83L4PIY
BF2.649
Piperidine, 1-[3-[3-(4-chlorophenyl)propoxy]propyl]- [ACD/Index Name]
pitolisant [French] [INN]
pitolisant [Spanish] [INN]
Pitolisant [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8952 [DBID]
  • 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, version: 14.00

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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