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ChemSpider 2D Image | Darifenacin | C28H30N2O2

Darifenacin

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID392054

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(S)-1-(2-(2,3-Dihydro-5-benzofuranyl)ethyl)-a,a-diphenyl-3-pyrrolidineacetamide
(S)-1-(2-(2,3-Dihydro-5-benzofuranyl)ethyl)-α,α-diphenyl-3-pyrrolidineacetamide
133099-04-4 [RN]
2-((3S)-1-(2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl)-3-pyrrolidinyl)-2,2-diphenylacetamide
2-{(3S)-1-[2-(2,3-Dihydro-1-benzofur-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamid [German]
2-{(3S)-1-[2-(2,3-dihydro-1-benzofur-5-yl)éthyl]pyrrolidin-3-yl}-2,2-diphénylacétamide [French]
2-{(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]-3-pyrrolidinyl}-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
2-{(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]-3-pyrrolidinyl}-2,2-diphenylacetamide [ACD/IUPAC Name]
2-{(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)éthyl]-3-pyrrolidinyl}-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
2-{(3S)-1-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7153 [DBID]
UK-88525 [DBID]
8449641 [DBID]
D03654 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Amide; Drug; Muscarinic Antagonist; Metabolite; Urinary Antispasmodic; Synthetic Compound; Antispasmodic Agent Toxin, Toxin-Target Database T3D3499

    • Safety:

      G04BD10 Wikidata Q166476

    • Chemical Class:

      2-[(3<stereo>S</stereo>)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It i s a selective antagonist for the M<smallsub>3</smallsub> muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. ChEBI CHEBI:391960
      2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It i; s a selective a ntagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the ; management of urinary incontinence . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:391960
      2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective ant agonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. ChEBI CHEBI:391960

    • Bio Activity:

      Darifenacin(UK88525) is a selective M3 muscarinic receptor antagonist with pKi of 8.9. MedChem Express
      Darifenacin(UK88525) is a selective M3 muscarinic receptor antagonist with pKi of 8.9.; IC50 value: 8.9 (pKi) [1]; Target: M3 receptor; in vitro: Darifenacin exerts non-parallel rightward displacement of the agonist curve and also significant depression of the maximum response (+)-cis-Dioxolane produced concentration-dependent contraction of the isolated bladder of rat [1]. MedChem Express HY-A0033
      GPCR/G protein MedChem Express HY-A0033
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-A0033
      mAChR MedChem Express HY-A0033

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 614.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.26
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 12.54
ACD/KOC (pH 7.4): 63.94
Polar Surface Area: 56 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 357.7±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 8.93E-011 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):  0.08736
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8629
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5716  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1160
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4253
 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):  1.19E-008 Pa (8.93E-011 mm Hg)
  Log Koa (Koawin est  ): 19.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  7.05E+006 
   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 = 148.8256 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.352E+007
      Log Koc:  7.131 

 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 = 3.249 (BCF = 1772)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+013  hours   (4.381E+011 days)
    Half-Life from Model Lake : 1.147E+014  hours   (4.78E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       2.8e-006        1.72         1000       
   Water     2.67            4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.82e+003 hr

Click to predict properties on the Chemicalize site


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