Found 1 result

Search term: ADEBPBSSDYVVLD-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | donepezil | C24H29NO3

donepezil

  • Molecular FormulaC24H29NO3
  • Average mass379.492 Da
  • Monoisotopic mass379.214752 Da
  • ChemSpider ID3040

More details:

Featured data source
The Merck Index Online

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

120014-06-4 [RN]
1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE
1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]- [ACD/Index Name]
2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one
2-[(1-Benzyl-4-piperidinyl)methyl]-5,6-dimethoxy-1-indanon [German] [ACD/IUPAC Name]
2-[(1-Benzyl-4-piperidinyl)methyl]-5,6-dimethoxy-1-indanone [ACD/IUPAC Name]
2-[(1-Benzyl-4-pipéridinyl)méthyl]-5,6-diméthoxy-1-indanone [French] [ACD/IUPAC Name]
2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-on
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
2-[(1-Benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one
More...

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

(±)-E-2020 [DBID]
7517 [DBID]
8SSC91326P [DBID]
UNII:8SSC91326P [DBID]
7081955 [DBID]
BR-72906 [DBID]
CHEBI:53289 [DBID]
E 2020 [DBID]
E2020 [DBID]
E-2020 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Cholinesterase Inhibitor; Nootropic Agent; Parasympathomimetic; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2910

    • Safety:

      N06DA02 Wikidata Q415081

    • Chemical Class:

      A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group. ChEBI CHEBI:145499
      A racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease whe re it is used to increase cortical acetylcholine. ChEBI CHEBI:53289
      Donepezil is a centrally acting reversible acetyl cholinesterase inhibitor. Its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53289, CHEBI:53289

    • Therapeutical Effect:

      Cholinesterase Inhibitors,Nootropic Agents Sean Ekins

    • Bio Activity:

      AChE MedChem Express HY-14566
      Donepezil(E 2020) is a specific and potent AChE inhibitor for bAChE and hAChE with IC50 of 8.12 nM and 11.6 nM, respectively. MedChem Express
      Donepezil(E 2020) is a specific and potent AChE inhibitor for bAChE and hAChE with IC50 of 8.12 nM and 11.6 nM, respectively.; Target: AChE; Donepezil is a specific and potent AChE inhibitor for bAChE and hAChE with IC50 of 8.12 nM and 11.6 nM , respectively [1]. MedChem Express HY-14566
      Neuronal Signaling MedChem Express HY-14566
      Neuronal Signaling; MedChem Express HY-14566
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 6.01
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 35.15
ACD/KOC (pH 7.4): 173.13
Polar Surface Area: 39 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 332.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-010  (Modified Grain method)
    Subcooled liquid VP: 5.7E-008 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):  2.931
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8150
   Biowin2 (Non-Linear Model)     :   0.8602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9142  (months      )
   Biowin4 (Primary Survey Model) :   3.0806  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1067
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3879
 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):  7.6E-006 Pa (5.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3499 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.71E+004
      Log Koc:  4.987 

 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 = 2.205 (BCF = 160.3)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.349E+008  hours   (3.895E+007 days)
    Half-Life from Model Lake :  1.02E+010  hours   (4.249E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00011         1.61         1000       
   Water     6.68            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  15              1.3e+004     0          
     Persistence Time: 3.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement