ChemSpider 2D Image | Fabomotizole | C15H21N3O2S

Fabomotizole

  • Molecular FormulaC15H21N3O2S
  • Average mass307.411 Da
  • Monoisotopic mass307.135437 Da
  • ChemSpider ID8038633

More details:

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

0F8K1X115C
173352-21-1 [RN]
1H-Benzimidazole, 6-ethoxy-2-[[2-(4-morpholinyl)ethyl]thio]- [ACD/Index Name]
5-ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-1,3-benzodiazole
6-Ethoxy-2-{[2-(4-morpholinyl)ethyl]sulfanyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
6-Ethoxy-2-{[2-(4-morpholinyl)ethyl]sulfanyl}-1H-benzimidazole [ACD/IUPAC Name]
6-Éthoxy-2-{[2-(4-morpholinyl)éthyl]sulfanyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
Afobazole [Trade name]
fabomotizol [Spanish] [INN]
fabomotizole [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9270 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T1864

    • Bio Activity:

      Afobazole (CM346) is an anxiolytic drug; produces anxiolytic and neuroprotective effects without any sedative or muscle relaxant actions. MedChem Express
      Afobazole (CM346) is an anxiolytic drug; produces anxiolytic and neuroprotective effects without any sedative or muscle relaxant actions.; IC50 value:; Target: anxiolytic agent ; Afobazole's mechanism of action remains poorly defined however, with GABAergic, NGF and BDNF release promoting, MT1 receptor antagonism, MT3 receptor antagonism, and sigma agonism suggested as potential mechanisms. MedChem Express HY-14895
      Afobazole (CM346) is an anxiolytic drug; produces anxiolytic and neuroprotective effects without any sedative or muscle relaxant actions.;IC50 value:;Target: anxiolytic agent Afobazole's mechanism of action remains poorly defined however, with GABAergic, NGF and BDNF release promoting, MT1 receptor antagonism, MT3 receptor antagonism, and sigma agonism suggested as potential mechanisms. Afobazole was shown to inhibit MAO-A reversibly and there might be also some involvement with serotonin receptors. Afobazole has found little clinical use outside of Russia and has not been evaluated by the FDA. MedChem Express HY-14895
      Others MedChem Express HY-14895
      Others TargetMol T1864

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 259.1±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 43.28
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.39
ACD/KOC (pH 7.4): 416.09
Polar Surface Area: 76 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 241.2±5.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1331
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2397.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.558E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -12.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1805
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1982  (months      )
   Biowin4 (Primary Survey Model) :   3.1836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1617
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0860
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.6372 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.005 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  759.4
      Log Koc:  2.880 

 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 = 1.040 (BCF = 10.96)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+011  hours   (1.129E+010 days)
    Half-Life from Model Lake : 2.955E+012  hours   (1.231E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.86e-006       0.7          1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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