ChemSpider 2D Image | LY-320,135 | C24H17NO4

LY-320,135

  • Molecular FormulaC24H17NO4
  • Average mass383.396 Da
  • Monoisotopic mass383.115753 Da
  • ChemSpider ID4470772

More details:






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

176977-56-3 [RN]
4-{[6-Methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]carbonyl}benzonitril [German] [ACD/IUPAC Name]
4-{[6-Methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]carbonyl}benzonitrile [ACD/IUPAC Name]
4-{[6-Méthoxy-2-(4-méthoxyphényl)-1-benzofuran-3-yl]carbonyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl]carbonyl]- [ACD/Index Name]
LY-320,135 [Wiki]
LY-320135
[6-Methoxy-2-(4-methoxyphenyl)benzo[b]furan-3-yl](4-cyanophenyl)methanone
4-(6-methoxy-2-(4-methoxyphenyl)benzofuran-3-carbonyl)benzonitrile
4-[[6-METHOXY-2- -3-BENZOFURANYL]CARBONYL]BENZONITRILE
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2387
      Cannabinoid Receptors Tocris Bioscience 2387
      CB1 Receptors Tocris Bioscience 2387
      Potent CB1 receptor antagonist/inverse agonist (Ki = 141 nM) with greater than 70-fold selectivity over CB2 receptors (Ki > 10 ?M). Structurally dissimilar from SR 141716A and AM 251. Shows weak bindi ng to both 5-HT2 (Ki = 6.4 ?M) and muscarinic receptors (Ki = 2.1 ?M). Tocris Bioscience 2387
      Potent CB1 receptor antagonist/inverse agonist (Ki = 141 nM) with greater than 70-fold selectivity over CB2 receptors (Ki > 10 ?M). Structurally dissimilar from SR 141716A and AM 251. Shows weak binding to both 5-HT2 (Ki = 6.4 ?M) and muscarinic receptors (Ki = 2.1 ?M). Tocris Bioscience 2387
      Potent CB1 receptor antagonist/inverse agonist (Ki = 141 nM) with greater than 70-fold selectivity over CB2 receptors (Ki > 10 muM). Structurally dissimilar from SR 141716A and AM 251. Shows weak binding to both 5-HT2 (Ki = 6.4 muM) and muscarinic receptors (Ki = 2.1 muM). Tocris Bioscience 2387
      Selective CB1 receptor antagonist/inverse agonist Tocris Bioscience 2387

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.1±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1896.09
ACD/KOC (pH 5.5): 7724.83
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1896.09
ACD/KOC (pH 7.4): 7724.83
Polar Surface Area: 72 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 291.8±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.08167
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.516E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -10.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1427
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1308  (months      )
   Biowin4 (Primary Survey Model) :   3.3614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2426
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4087
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  1.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8114 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.674E+004
      Log Koc:  4.885 

 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 = 2.438 (BCF = 273.8)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.335E+009  hours   (9.729E+007 days)
    Half-Life from Model Lake : 2.547E+010  hours   (1.061E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00147         2.65         1000       
   Water     5.53            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  24.3            1.3e+004     0          
     Persistence Time: 3.67e+003 hr




                    

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