ChemSpider 2D Image | (+)-Lacosamide | C13H18N2O3

(+)-Lacosamide

  • Molecular FormulaC13H18N2O3
  • Average mass250.294 Da
  • Monoisotopic mass250.131744 Da
  • ChemSpider ID189902
  • defined stereocentres - 1 of 1 defined stereocentres


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

(+)-Lacosamide
175481-36-4 [RN]
563KS2PQY5
8094
Erlosamide
Harkoseride
lacosamida [Spanish] [INN]
lacosamide [French] [INN]
lacosamidum [Latin] [INN]
More...

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

ADD 243037 [DBID]
SPM 927 [DBID]
ADD 234037 [DBID]
ADD-234037 [DBID]
SPM-927 [DBID]
SPM-929 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1444
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1444
      N03AX18 Wikidata Q420077
      no pictogram Axon Medchem 1444
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1444
      Warning Axon Medchem 1444
    • Target Organs:

      Others TargetMol T2540
    • Drug Status:

      approved BIONET-Key Organics KS-1227
    • Bio Activity:

      Lacosamide (Vimpat; Erlosamide) is a medication developed for the adjunctive treatment of partial-onset seizures and diabetic neuropathic pain. MedChem Express
      Lacosamide (Vimpat; Erlosamide) is a medication developed for the adjunctive treatment of partial-onset seizures and diabetic neuropathic pain.; IC50 value:; Target: ; Lacosamide is a functionalized amino acid that produces activity in the maximal electroshock seizure (MES) test, that, like some other antiepileptic drugs (AEDs), are believed to act through voltage-gated sodium channels. MedChem Express HY-13015
      Lacosamide (Vimpat; Erlosamide) is a medication developed for the adjunctive treatment of partial-onset seizures and diabetic neuropathic pain.;IC50 value:;Target: Lacosamide is a functionalized amino acid that produces activity in the maximal electroshock seizure (MES) test, that, like some other antiepileptic drugs (AEDs), are believed to act through voltage-gated sodium channels. Lacosamide enhances the slow inactivation of voltage-gated sodium channels without affecting the fast inactivation of voltage-gated sodium channels. This inactivation prevents the channel from opening, helping end the action potential. Many antiepileptic drugs, like carbamazepine or lamotrigine, slow the recovery from inactivation and hence reduce the ability of neurons to fire action potentials. MedChem Express HY-13015
      Others MedChem Express HY-13015
      Others TargetMol T2540

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.520
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 67.00
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 67.00
Polar Surface Area: 67 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 223.4±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.05E-007 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):  1597
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -10.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8294
   Biowin2 (Non-Linear Model)     :   0.9611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2072
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1222
 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):  2.73E-005 Pa (2.05E-007 mm Hg)
  Log Koa (Koawin est  ): 10.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.0128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7052 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.5
      Log Koc:  2.077 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.85E+009  hours   (1.188E+008 days)
    Half-Life from Model Lake : 3.109E+010  hours   (1.296E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.01e-005       4.03         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr




                    

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