ChemSpider 2D Image | pirodavir | C21H27N3O3

pirodavir

  • Molecular FormulaC21H27N3O3
  • Average mass369.457 Da
  • Monoisotopic mass369.205231 Da
  • ChemSpider ID64446

More details:

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

124436-59-5 [RN]
4-(2-(1-(6-Methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)benzoic Acid Ethyl Ester
4-[2-[1-(6-Methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-benzoic acid ethyl ester
4-{2-[1-(6-Méthyl-3-pyridazinyl)-4-pipéridinyl]éthoxy}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-(1-(6-methyl-3-pyridazinyl)-4-piperidinyl)ethoxy)-, ethyl ester
Benzoic acid, 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]-, ethyl ester [ACD/Index Name]
BML697718K
ethyl 4-(2-(1-(6-methylpyridazin-3-yl)piperidin-4-yl)ethoxy)benzoate
Ethyl 4-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]benzoate
Ethyl 4-{2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy}benzoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6591 [DBID]
R 77975 [DBID]
R-77975 [DBID]
AIDS070977 [DBID]
AIDS-070977 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Rhinovirus TargetMol T1750

    • Bio Activity:

      Anti-infection MedChem Express HY-13784
      Anti-infection; MedChem Express HY-13784
      antipicornavirus; capsid-binding inhibitor TargetMol T1750
      Microbiology & Virology TargetMol T1750
      Pirodavir (R 77975) is the prototype of a novel class of broad-spectrum antipicornavirus compounds; potent human rhinovirus (HRV) capsid-binding inhibitor. MedChem Express
      Pirodavir (R 77975) is the prototype of a novel class of broad-spectrum antipicornavirus compounds; potent human rhinovirus (HRV) capsid-binding inhibitor.; IC50 Value: Pirodavir inhibits 80 percentage of viruses at 0.064 micrograms/ml(EC80)[2].; Target: broad-spectrum antipicornavirus; capsid-binding inhibitor; pirodavir was one of the most promising capsid-binding compounds to show efficacy in human clinical trials for chemoprophylaxis of the common cold. MedChem Express HY-13784
      Pirodavir (R 77975) is the prototype of a novel class of broad-spectrum antipicornavirus compounds; potent human rhinovirus (HRV) capsid-binding inhibitor.;IC50 Value: Pirodavir inhibits 80 percentage of viruses at 0.064 micrograms/ml(EC80)[2].;Target: broad-spectrum antipicornavirus; capsid-binding inhibitorpirodavir was one of the most promising capsid-binding compounds to show efficacy in human clinical trials for chemoprophylaxis of the common cold. Susceptibility to hydrolysis precluded its use as an oral agent [1].;In vitro: R-77975's predecessor, R 61837, a substituted phenyl-pyridazinamine, was effective in inhibiting 80% of 100 serotypes tested (EC80) at concentrations above 32 micrograms/ml, pirodavir inhibits the same percentage of viruses at 0.064 micrograms/ml. Pirodavir is also effective in inhibiting 16 enteroviruses, with an EC80 of 1.3 micrograms/ml. Pirodavir acts at an early stage of the viral replication cycle (up to 40 min after infection) and reduces the yie MedChem Express HY-13784
      Rhinovirus(HRV) MedChem Express HY-13784

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

Density: 1.1±0.1 g/cm3
Boiling Point: 572.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.8±27.3 °C
Index of Refraction: 1.554
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 197.71
ACD/KOC (pH 5.5): 1057.99
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 702.56
ACD/KOC (pH 7.4): 3759.55
Polar Surface Area: 65 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 324.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.1251
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -9.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1351  (months      )
   Biowin4 (Primary Survey Model) :   3.2642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3979
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2755
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7739 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4723
      Log Koc:  3.674 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.183E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.856  years  
  Kb Half-Life at pH 7:      18.565  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.426 (BCF = 2670)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.32E+008  hours   (1.383E+007 days)
    Half-Life from Model Lake : 3.622E+009  hours   (1.509E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000679        3.73         1000       
   Water     4.66            1.44e+003    1000       
   Soil      65              2.88e+003    1000       
   Sediment  30.3            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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