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ChemSpider 2D Image | Imidafenacin | C20H21N3O

Imidafenacin

  • Molecular FormulaC20H21N3O
  • Average mass319.400 Da
  • Monoisotopic mass319.168457 Da
  • ChemSpider ID4938278

More details:






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

170105-16-5 [RN]
1H-Imidazole-1-butanamide, 2-methyl-α,α-diphenyl- [ACD/Index Name]
2-Methyl-α,α-diphenyl-1H-imidazole-1-butanamide hydrochloride
4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamid [German] [ACD/IUPAC Name]
4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide [ACD/IUPAC Name]
4-(2-Méthyl-1H-imidazol-1-yl)-2,2-diphénylbutanamide [French] [ACD/IUPAC Name]
4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide hydrochloride
4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide hydrochloride
4-(2-Methyl-imidazol-1-yl)-2,2-diphenyl-butyramide
8402
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-B0662
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0662
      Imidafenacin(KRP-197; ONO-8025) is a potent and selective inhibitor of M3 receptors with Kb of 0.317 nM; less potent for M2 receptors(IC50=4.13 nM). MedChem Express
      Imidafenacin(KRP-197; ONO-8025) is a potent and selective inhibitor of M3 receptors with Kb of 0.317 nM; less potent for M2 receptors(IC50=4.13 nM).; IC50 value: 0.3 nM(M3) [1]; in vitro: KRP-197 showed equipotent anti-M2 and anti-M3 activity and decreased subtype-selectivity [1]. MedChem Express HY-B0662
      Imidafenacin(KRP-197; ONO-8025) is a potent and selective inhibitor of M3 receptors with Kb of 0.317 nM; less potent for M2 receptors(IC50=4.13 nM).;IC50 value: 0.3 nM(M3) [1];In vitro: KRP-197 showed equipotent anti-M2 and anti-M3 activity and decreased subtype-selectivity [1]. ;In vivo: Intraduodenal administration of KRP-197 (0.04?0.30 mg/kg) inhibited bladder contraction dose-dependently, and the ED30 value was 0.11 mg/kg. The inhibitory action of KRP-197 on the bladder contraction was 19 times as potent as that of oxybutynin. KRP-197 showed preventive action against;The decrease in bladder capacity induced by carbachol(ED50 0.074 mg/kg, intragastric administration), and;The potency of the inhibitory action was 15-fold greater;Than that of oxybutynin [1]. The learning-inhibitory doses of intravenous oxybutynin hydrochloride and tolterodine tartrate were 0.3 and 3 mg/kg in sham-operated rats and 0.1 and 1 mg/kg in nbM-lesioned rats, respectively. Thus, the learning impair MedChem Express HY-B0662
      mAChR MedChem Express HY-B0662

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.76
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 30.57
ACD/KOC (pH 7.4): 308.62
Polar Surface Area: 61 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 283.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.97E-009 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):  10.78
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.174E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9326
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1962  (months      )
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1951
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0946
 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):  3.96E-007 Pa (2.97E-009 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3383 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+005
      Log Koc:  5.038 

 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 = 1.953 (BCF = 89.72)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.795E+009  hours   (2.831E+008 days)
    Half-Life from Model Lake : 7.412E+010  hours   (3.088E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000339        2.33         1000       
   Water     9.32            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.707           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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