ChemSpider 2D Image | Losartan | C22H23ClN6O

Losartan

  • Molecular FormulaC22H23ClN6O
  • Average mass422.911 Da
  • Monoisotopic mass422.162201 Da
  • ChemSpider ID3824

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Featured data source



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

(2-Butyl-4-chlor-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-yl)methanol [German] [ACD/IUPAC Name]
(2-Butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-imidazol-5-yl)methanol [ACD/IUPAC Name]
(2-Butyl-4-chloro-1-{[2'-(1H-tétrazol-5-yl)-4-biphénylyl]méthyl}-1H-imidazol-5-yl)méthanol [French] [ACD/IUPAC Name]
(2-Butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol
(2-butyl-4-chloro-1-{2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl}-1H-imidazol-5-yl)methanol
114798-26-4 [RN]
1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
1H-imidazole-5-methanol, 2-butyl-4-chloro-1-2'-(1H-tetrazol-5-yl)1,1'-biphenyl-4-ylmethyl-
2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol
2-Butyl-4-chloro-1-[p-(o-1H-tetrazol-5-ylphenyl)benzyl]imidazole-5-methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6913 [DBID]
EXP 3174 [DBID]
JMS50MPO89 [DBID]
MK 0954 [DBID]
C07072 [DBID]
Cozaar®|DuP 753|MK-954 [DBID]
D019808 [DBID]
DuP 753 [DBID]
DUP 89 [DBID]
DUP-753 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C09CA01 Wikidata Q410074
    • Target Organs:

      RAAS inhibitor; AGTR inhibitor TargetMol T0215L
    • Chemical Class:

      A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position ChEBI CHEBI:6541
    • Compound Source:

      synthetic Microsource [01504268]
    • Bio Activity:

      AGTR1;RAAS TargetMol T0215L
      Angiotensin Receptor MedChem Express HY-17512
      Endocrinology/ Hormones TargetMol T0215L
      GPCR/G protein MedChem Express HY-17512
      GPCR/G protein; MedChem Express HY-17512
      Losartan is an angiotensin II receptor antagonist, competes with the binding of angiotensin II to AT1 receptors with IC50 of 20 nM. MedChem Express
      Losartan is an angiotensin II receptor antagonist, competes with the binding of angiotensin II to AT1 receptors with IC50 of 20 nM.; IC50 Value: 20 nM [1]; Target: Angiotensin Receptor; in vitro: Pre-incubation with losartan (LOS), an antagonist of ATR1 prevented the effect of ANGII on ISC. MedChem Express HY-17512

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

Density: 1.4±0.1 g/cm3
Boiling Point: 682.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.3±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 9.08
ACD/KOC (pH 5.5): 72.37
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 15.06
Polar Surface Area: 93 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 312.5±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-018  (Modified Grain method)
    MP  (exp database):  184 deg C
    Subcooled liquid VP: 2.48E-016 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):  0.8223
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93812 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.681E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.1864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3808
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6786
 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):  3.31E-014 Pa (2.48E-016 mm Hg)
  Log Koa (Koawin est  ): 17.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+007 
       Octanol/air (Koa) model:  2.39E+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 =  50.9415 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 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    :  9.1E+005
      Log Koc:  5.959 

 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 = 1.741 (BCF = 55.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.685E+012  hours   (1.952E+011 days)
    Half-Life from Model Lake : 5.111E+013  hours   (2.13E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.121           5.04         1000       
   Water     14.5            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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