ChemSpider 2D Image | Perampanel | C23H15N3O

Perampanel

  • Molecular FormulaC23H15N3O
  • Average mass349.385 Da
  • Monoisotopic mass349.121521 Da
  • ChemSpider ID8100130

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2-(6'-Oxo-1'-phenyl-1',6'-dihydro-2,3'-bipyridin-5'-yl)benzonitril [German] [ACD/IUPAC Name]
2-(6'-Oxo-1'-phenyl-1',6'-dihydro-2,3'-bipyridin-5'-yl)benzonitrile [ACD/IUPAC Name]
2-(6'-Oxo-1'-phényl-1',6'-dihydro-2,3'-bipyridin-5'-yl)benzonitrile [French] [ACD/IUPAC Name]
380917-97-5 [RN]
Benzonitrile, 2-(1',6'-dihydro-6'-oxo-1'-phenyl[2,3'-bipyridin]-5'-yl)- [ACD/Index Name]
Fycompa [Trade name]
perampanel [Spanish] [INN]
pérampanel [French] [INN]
perampanelum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E 2007 [DBID]
E2007 [DBID]
E-2007 [DBID]
ER-155055-90 [DBID]
H821664NPK [DBID]
UNII:H821664NPK [DBID]
UNII-H821664NPK [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N03AX22 Wikidata Q868658
    • Target Organs:

      AMPAR modulator TargetMol T2557
    • Chemical Class:

      A member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment o f partial-onset seizures in patients with epilepsy. ChEBI CHEBI:71013
    • Drug Status:

      approved BIONET-Key Organics CH-0056
    • Bio Activity:

      AMPAR MedChem Express HY-14745
      AMPAR TargetMol T2557
      Membrane Transporter/Ion Channel; MedChem Express HY-14745
      Neuroscience TargetMol T2557
      Perampanel(E2007; ER 155055-90) is a selective noncompetitive AMPA-type glutamate receptor antagonist which has demonstrated anticonvulsant activity in experimental seizure models and antiepileptic ac tivity in clinical trials. MedChem Express http://www.medchemexpress.com/Elvitegravir.html
      Perampanel(E2007; ER 155055-90) is a selective noncompetitive AMPA-type glutamate receptor antagonist which has demonstrated anticonvulsant activity in experimental seizure models and antiepileptic activity in clinical trials. ;IC50 value:;Target: AMPARPerampanel is currently in regulatory submission for partial-onset seizures associated with epilepsy. MedChem Express HY-14745

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 84.07
ACD/KOC (pH 5.5): 794.27
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.07
ACD/KOC (pH 7.4): 926.61
Polar Surface Area: 57 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 264.8±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  5.658
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0719
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0983  (months      )
   Biowin4 (Primary Survey Model) :   3.4700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0433
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2602
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 16.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  7.21E+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 =  67.6881 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.767E+005
      Log Koc:  5.247 

 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 = 1.805 (BCF = 63.8)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.394E+011  hours   (3.081E+010 days)
    Half-Life from Model Lake : 8.067E+012  hours   (3.361E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       5.5e-006        0.222        1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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