ChemSpider 2D Image | Peramivir | C15H28N4O4

Peramivir

  • Molecular FormulaC15H28N4O4
  • Average mass328.407 Da
  • Monoisotopic mass328.211060 Da
  • ChemSpider ID135903
  • defined stereocentres - 5 of 5 defined stereocentres


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Featured data source



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

(1S,2S,3R,4R)-3-(1-Acetamido-2-ethylbutyl)-4-carbamimidamido-2-hydroxycyclopentancarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,3R,4R)-3-(1-Acetamido-2-ethylbutyl)-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid [ACD/IUPAC Name]
(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxycyclopentanecarboxylic Acid
(1S,2S,3R,4R)-3-[(1S)-1-Acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid
330600-85-6 [RN]
Acide (1S,2S,3R,4R)-3-(1-acétamido-2-éthylbutyl)-4-carbamimidamido-2-hydroxycyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 3-((1S)-1-(acetylamino)-2-ethylbutyl)-4-((aminoiminomethyl)amino)-2-hydroxy-, (1S,2S,3R,4R)-
cyclopentanecarboxylic acid, 3-[(1S)-1-(acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxy-, (1S,2S,3R,4R)-
Cyclopentanecarboxylic acid, 3-[1-(acetylamino)-2-ethylbutyl]-4-[(aminoiminomethyl)amino]-2-hydroxy-, (1S,2S,3R,4R)- [ACD/Index Name]
Peramiflu [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS114230 [DBID]
AIDS-114230 [DBID]
BCX 1812 [DBID]
BCX-1812 [DBID]
RWJ 270201 [DBID]
RWJ-270201 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 097285
    • Bio Activity:

      Anti-infection MedChem Express HY-17015A
      Anti-infection; MedChem Express HY-17015A
      Influenza Virus MedChem Express HY-17015A
      Peramivir (RWJ 270201; Rapiacta; BCX 1812) is a transition-state analogue and a potent, specific influenza viral neuraminidase inhibitor with an IC50 of median 0.09 nM. MedChem Express
      Peramivir (RWJ 270201; Rapiacta; BCX 1812) is a transition-state analogue and a potent, specific influenza viral neuraminidase inhibitor with an IC50 of median 0.09 nM.; IC50 Value: 0.09 nM; Target: Neuraminidase; Peramivir is an experimental antiviral drug developed by BioCryst Pharmaceuticals for the treatment of influenza. MedChem Express HY-17015A
      Peramivir (RWJ 270201; Rapiacta; BCX 1812) is a transition-state analogue and a potent, specific influenza viral neuraminidase inhibitor with an IC50 of median 0.09 nM.;IC50 Value: 0.09 nM;Target: NeuraminidasePeramivir is an experimental antiviral drug developed by BioCryst Pharmaceuticals for the treatment of influenza. It has been authorized for the emergency use of treatment of certain hospitalized patients with known or suspected 2009 H1N1 influenza. Peramivir is a neuraminidase inhibitor, acting as a transition-state analogue inhibitor of influenza neuraminidase and thereby preventing new viruses from emerging from infected cells. From Wikipedia MedChem Express HY-17015A

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 235.1±7.0 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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-011 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):  1017
       log Kow used: -0.46 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -23.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0328
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9438  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1071
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 23.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  5.97E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6144 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.13
      Log Koc:  1.870 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+022  hours   (1.267E+021 days)
    Half-Life from Model Lake : 3.317E+023  hours   (1.382E+022 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       8.98e-014       3.22         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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