PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Perindoprilat | C17H28N2O5

Perindoprilat

  • Molecular FormulaC17H28N2O5
  • Average mass340.415 Da
  • Monoisotopic mass340.199829 Da
  • ChemSpider ID65017
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S-(1(R*(R*)),2a,3ab,7ab))-Octahydro-1-(2-((1-carboxybutyl)amino)-1-oxopropyl)-1H-indole-2-carboxylic Acid
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-Carboxybutyl]amino}propanoyl]octahydro-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-Carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
2UV6ZNQ92K
5987
95153-31-4 [RN]
Acide (2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
Perindoprilat [BAN] [INN]
Perindoprilate [French]
Perindoprilato [Spanish]
More...

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

BRN 4207072 [DBID]
LS-82761 [DBID]
S 9780 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      RAAS inhibitor; ACE inhibitor;ChE inhibitor;MRP inhibitor TargetMol T1484
    • Chemical Class:

      A dipeptide obtained by formal condensation of one of the carboxy groups of <element>N</element>-[(1<stereo>S</stereo>)-1-carboxyethyl]-<stereo>L</stereo>-norvaline with the amino group of (2<stereo>S </stereo>,3a<stereo>S</stereo>,7a<stereo>S</stereo>)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. ChEBI CHEBI:132041
      A dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S; ,3aS,7aS)-octahydroindole-2-carboxylic acid. The major acti ve metabolite of perindopril. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132041
    • Bio Activity:

      ACE;ChE;MRP TargetMol T1484
      Angiogenesis;Endocrinology/ Hormones TargetMol T1484

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 297.4±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 278.5±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 2.49E-009 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):  14.11
       log Kow used: -0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1373.3 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 :   1.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.603E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -15.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0948
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1463  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3764  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3559
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1015
 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):  3.32E-007 Pa (2.49E-009 mm Hg)
  Log Koa (Koawin est  ): 14.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04 
       Octanol/air (Koa) model:  53.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7393 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4034
      Log Koc:  3.606 

 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: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.103E+013  hours   (2.543E+012 days)
    Half-Life from Model Lake : 6.658E+014  hours   (2.774E+013 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       3.68e-007       1.92         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement