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Home Page Flashcards Imidafenacin C20H21N3O structure - Flashcards

Imidafenacin C20H21N3O structure – Flashcards

Flashcard maker : Daphne Armenta

Molecular Formula C20H21N3O
Average mass 319.400 Da
Density 1.1±0.1 g/cm3
Boiling Point 579.7±50.0 °C at 760 mmHg
Flash Point 304.4±30.1 °C
Molar Refractivity 97.2±0.5 cm3
Polarizability 38.5±0.5 10-24cm3
Surface Tension 45.8±7.0 dyne/cm
Molar Volume 283.0±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      10Mm in DMSO MedChem Express HY-B0662
  • 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

Click to predict properties on the Chemicalize site

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