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ChemSpider 2D Image | Irbesartan | C25H28N6O

Irbesartan

  • Molecular FormulaC25H28N6O
  • Average mass428.529 Da
  • Monoisotopic mass428.232452 Da
  • ChemSpider ID3618

More details:



Featured data source



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

1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
1,3-diazaspiro4.4non-1-en-4-one, 2-butyl-3-2'-(1H-tetrazol-5-yl)1,1'-biphenyl-4-ylmethyl-
138402-11-6 [RN]
2-Butyl-3-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-1,3-diazaspiro[4.4]non-1-en-4-one
2-Butyl-3-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-on [German] [ACD/IUPAC Name]
2-Butyl-3-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one [ACD/IUPAC Name]
2-Butyl-3-{[2'-(1H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1,3-diazaspiro[4.4]non-1-én-4-one [French] [ACD/IUPAC Name]
2-Butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-on [German]
2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one
2-butyl-3-{[2'-(1H-tétrazol-5-yl)biphényl-4-yl]méthyl}-1,3-diazaspiro[4.4]non-1-én-4-one [French]
More...

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

BMS 186295 [DBID]
BMS-186295 [DBID]
C07469 [DBID]
D00523 [DBID]
KBio2_002231 [DBID]
KBio2_004799 [DBID]
KBio2_007367 [DBID]
KBio3_001907 [DBID]
KBioGR_001603 [DBID]
KBioSS_002231 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201249
      H302 Biosynth Q-201249
      H302 LKT Labs [I6804]
      IRRITANT Matrix Scientific 075934
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201249
      R22 LKT Labs [I6804]
      Warning Biosynth Q-201249
      Xn LKT Labs [I6804]
    • Target Organs:

      AGTR inhibitor;Transcription factor AP-1 TargetMol T1615
    • Compound Source:

      synthetic Microsource [01504259]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5798
      AGTR1;Transcription factor AP-1 TargetMol T1615
      Angiogenesis TargetMol T1615
      Angiotensin Receptor MedChem Express HY-B0202
      Angiotensin Receptors Tocris Bioscience 5798
      Antihypertensive agent Zerenex Molecular [ZBioX-0048]
      GPCR/G protein MedChem Express HY-B0202
      GPCR/G protein; MedChem Express HY-B0202
      Irbesartan is a highly potent and specific angiotensin II type 1 (AT1) receptor antagonist with IC50 of 1.3 nM.; Target: Angiotensin Receptor; Irbesartan treatment markedly induces the expression of the adipogenic marker gene adipose protein 2 (aP2) in 3T3-L1 cells in a concentration-dependent manner with EC50 of 3.5 ?M and 3.3-fold induction at the concentration of 10 ?M. MedChem Express HY-B0202
      Peptide Receptors Tocris Bioscience 5798
      Potent angiotensin II type 1 receptor (AT1) antagonist (IC50 = 1.3 nM). Displays antihypertensive activity. Orally bioavailable. Tocris Bioscience 5798
      Potent AT1 antagonist Tocris Bioscience 5798

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 346.0±34.3 °C
Index of Refraction: 1.690
Molar Refractivity: 125.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 9.75
ACD/KOC (pH 5.5): 79.72
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 14.25
Polar Surface Area: 87 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 328.2±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-012 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):  0.05991
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -12.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6782
   Biowin2 (Non-Linear Model)     :   0.4342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1309
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6362
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 18.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  2.95E+005 
   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 =  37.2357 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 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    :  8.154E+007
      Log Koc:  7.911 

 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 = 3.385 (BCF = 2427)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+011  hours   (1.217E+010 days)
    Half-Life from Model Lake : 3.186E+012  hours   (1.328E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0292          6.9          1000       
   Water     6.89            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  30.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr




                    

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