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ChemSpider 2D Image | Praziquantel | C19H24N2O2

Praziquantel

  • Molecular FormulaC19H24N2O2
  • Average mass312.406 Da
  • Monoisotopic mass312.183777 Da
  • ChemSpider ID4722

More details:

Featured data source
The Merck Index Online

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

(±)-Praziquantel
2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro- 4H-pyrazino[2,1-a]-isoquinolin-4-one
2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isochinolin-4-on [German] [ACD/IUPAC Name]
2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinoléin-4-one [French] [ACD/IUPAC Name]
2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one [ACD/IUPAC Name]
2-(Cyclohexylcarbonyl)-1,2,3,6,7-11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
260-741-2 [EINECS]
4H-Pyrazino(2,1-a)isoquinolin-4-one, 2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-
4H-Pyrazino[2,1-a]isoquinolin-4-one, 2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro- [ACD/Index Name]
57452-31-0 [RN]
More...

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

3895 [DBID]
6490C9U457 [DBID]
761557 [DBID]
UNII:6490C9U457 [DBID]
46648_RIEDEL [DBID]
AIDS007943 [DBID]
AIDS-007943 [DBID]
BAS 00347357 [DBID]
Bay-8440 [DBID]
BRN 0761557 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      P02BA01 Wikidata Q424145

    • Target Organs:

      Calcium Channel inhibitor TargetMol T1435

    • Bio Activity:

      Anti-infection MedChem Express HY-B0244
      Anti-infection; MedChem Express HY-B0244
      Antiparasitic MedChem Express HY-B0244
      Calcium Channel TargetMol T1435
      Membrane Transporter/Ion Channel TargetMol T1435
      Praziquantel is an anthelmintic effective against flatworms. MedChem Express
      Praziquantel is an anthelmintic effective against flatworms.; Target: Antiparasitic; Praziquantel is the drug of choice for treatment of all human schistosomes. MedChem Express HY-B0244
      Praziquantel is an anthelmintic effective against flatworms.;Target: AntiparasiticPraziquantel is the drug of choice for treatment of all human schistosomes. Infected mice were treated with increasing Praziquantel doses until the highest dose of 3 ? 300 mg/Kg was reached. The effect of Praziquantel treatment on the parasite population was assessed using five polymorphic microsatellite markers. Parasitological and genetic data were compared with those of the untreated control. After six parasite generations submitted to treatment, it was possible to obtain a S. mansoni population with decreased susceptibility to Praziquantel. In our experiments we also observed that female worms were more susceptible to Praziquantel than male worms [1, 2]. MedChem Express HY-B0244
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 254.6±22.5 °C
Index of Refraction: 1.615
Molar Refractivity: 88.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.12
ACD/KOC (pH 5.5): 714.25
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.12
ACD/KOC (pH 7.4): 714.25
Polar Surface Area: 41 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 254.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-009  (Modified Grain method)
    MP  (exp database):  136 deg C
    Subcooled liquid VP: 9.75E-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):  88.38
       log Kow used: 2.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  536.32 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.470E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0738
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6907
 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):  1.3E-005 Pa (9.75E-008 mm Hg)
  Log Koa (Koawin est  ): 11.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.0402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4562 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.014E+004
      Log Koc:  4.479 

 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 = 1.166 (BCF = 14.67)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.633E+007  hours   (1.097E+006 days)
    Half-Life from Model Lake : 2.873E+008  hours   (1.197E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00103         3.92         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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