ChemSpider 2D Image | mizolastine | C24H25FN6O

mizolastine

  • Molecular FormulaC24H25FN6O
  • Average mass432.493 Da
  • Monoisotopic mass432.207397 Da
  • ChemSpider ID59315

More details:



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108612-45-9 [RN]
2-((1-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)amino)pyrimidin-4(3H)-one
2-[[1-[1-(p-fluorobenzyl)-2-benzimidazolyl]-4-piperidinyl]methylamino]-4(3H)-pyrimidinone
2-[[1-[1-[(4-Fluorophenyl)methyl]-1H-benzimidazol-2-yl]-4-piperidinyl]methylamino]-4(1H)-pyrimidinone
2-[{1-[1-(4-Fluorbenzyl)-1H-benzimidazol-2-yl]-4-piperidinyl}(methyl)amino]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[{1-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]-4-piperidinyl}(methyl)amino]-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[{1-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]-4-pipéridinyl}(méthyl)amino]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[{1-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]piperidin-4-yl}(methyl)amino]pyrimidin-4(1H)-one
2-[{1-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]piperidin-4-yl}(methyl)amino]pyrimidin-4(3H)-one
2-[{1-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]piperidin-4-yl}(methyl)amino]pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6663 [DBID]
SL 850324 [DBID]
D01117 [DBID]
MKC-431 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 094171
    • Target Organs:

      Histamine Receptor TargetMol T0118
    • Drug Status:

      approved BIONET-Key Organics KS-1139
    • Bio Activity:

      GPCR/G protein MedChem Express HY-B0164
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-B0164
      Histamine Receptor MedChem Express HY-B0164
      Histamine receptor TargetMol T0118
      Mizolastine is a histamine H1-receptor antagonist with IC50 of 47 nM used in the treatment of hay fever (seasonal allergic rhinitis), hives and other allergic reactions. MedChem Express http://www.medchemexpress.com/pravastatin-sodium.html, HY-B0164
      Mizolastine is a histamine H1-receptor antagonist with IC50 of 47 nM used in the treatment of hay fever (seasonal allergic rhinitis), hives and other allergic reactions. ;Target: Histamine H1-receptorMizolastine is a histamine H1-receptor antagonist with IC50 of 47 nM used in the treatment of hay fever (seasonal allergic rhinitis), hives and other allergic reactions. It does not prevent the actual release of histamine from mast cells, just prevents it binding to receptors. Side effects can include dry mouth and throat.Mizolastine has demonstrated antiallergic effects in animals and healthy volunteers and anti-inflammatory activity in animal models. Double-blind trials have shown mizolastine to be significantly more effective than placebo and as effective as other second generation antihistamine agents, such as loratadine or cetirizine, in the management of patients with perennial or seasonal allergic rhinitis and in patients with chronic idiopathic urticaria. Available data also MedChem Express HY-B0164
      Neuroscience TargetMol T0118

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 122.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 17.10
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 48.56
ACD/KOC (pH 7.4): 483.58
Polar Surface Area: 66 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 321.9±7.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-018  (Modified Grain method)
    Subcooled liquid VP: 1.89E-014 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):  0.0968
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.885E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -17.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2635
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5274  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4012
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2446
 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):  2.52E-012 Pa (1.89E-014 mm Hg)
  Log Koa (Koawin est  ): 22.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+006 
       Octanol/air (Koa) model:  1.33E+010 
   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 = 334.9323 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.993 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.434E+006
      Log Koc:  6.386 

 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 = 3.175 (BCF = 1496)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+016  hours   (1.053E+015 days)
    Half-Life from Model Lake : 2.756E+017  hours   (1.148E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       8.51e-006       0.763        1000       
   Water     2.85            4.32e+003    1000       
   Soil      82.3            8.64e+003    1000       
   Sediment  14.8            3.89e+004    0          
     Persistence Time: 9.54e+003 hr




                    

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