ChemSpider 2D Image | Pleconaril | C18H18F3N3O3

Pleconaril

  • Molecular FormulaC18H18F3N3O3
  • Average mass381.349 Da
  • Monoisotopic mass381.130035 Da
  • ChemSpider ID1621

More details:



Featured data source



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

1,2,4-Oxadiazole, 3-[3,5-dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)- [ACD/Index Name]
153168-05-9 [RN]
3-{3,5-Dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluormethyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-{3,5-Diméthyl-4-[3-(3-méthyl-1,2-oxazol-5-yl)propoxy]phényl}-5-(trifluorométhyl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
7617
9H4570Q89D
Pleconaril [INN] [Wiki]
pléconaril [French] [INN]
pleconarilo [Spanish] [INN]
pleconarilum [Latin] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 096493
    • Bio Activity:

      Anti-infection; MedChem Express HY-19952
      Pleconaril is a capsid inhibitor used previously to treat enterovirus infections. Pleconaril is effective in inhibiting replication with an IC50 of 50 nM.;Target: enterovirusPleconaril is a capsid inhibitor designed to dock within a hydrophobic pocket formed by the capsid proteins VP1, VP3 and VP2. Pleconaril leads to stiffening of the capsid structure,preventing RNA release into the cell. Pleconaril has been used as treatment on a compassionateuse basis in neonates and immunodeficient patients with severe EV infections. MedChem Express HY-19952
      Rhinovirus(HRV) MedChem Express HY-19952

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 244.8±31.5 °C
Index of Refraction: 1.509
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1174.28
ACD/KOC (pH 5.5): 5482.04
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1174.28
ACD/KOC (pH 7.4): 5482.04
Polar Surface Area: 74 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 300.0±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-006 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):  0.1818
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3962
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0171
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4573
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  0.388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5858 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.128E+005
      Log Koc:  5.787 

 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 = 3.214 (BCF = 1639)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.147E+005  hours   (2.561E+004 days)
    Half-Life from Model Lake : 6.706E+006  hours   (2.794E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.00364         2.69         1000       
   Water     3.01            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.4            3.89e+004    0          
     Persistence Time: 8.69e+003 hr




                    

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