ChemSpider 2D Image | Ozagrel | C13H12N2O2

Ozagrel

  • Molecular FormulaC13H12N2O2
  • Average mass228.247 Da
  • Monoisotopic mass228.089874 Da
  • ChemSpider ID4445594
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E)-3-[4-(1H-Imidazol-1-ylmethyl)phenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[4-(1H-Imidazol-1-ylmethyl)phenyl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
(E)-3-[4-(1H-Imidazol-1-ylmethyl)phenyl]-2-propenoic Acid
(E)-4-(Imidazol-1-ylmethyl)cinnamic Acid
2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (2E)- [ACD/Index Name]
5918
82571-53-7 [RN]
Acide (2E)-3-[4-(1H-imidazol-1-ylméthyl)phényl]acrylique [French] [ACD/IUPAC Name]
Cataclot
More...

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

OKY 046 [DBID]
OKY-046 [DBID]
Prestwick0_000979 [DBID]
Prestwick1_000979 [DBID]
SPBio_002928 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-100843
    • Bio Activity:

      Factor Xa MedChem Express HY-B0428
      Metabolism/Protease MedChem Express HY-B0428
      Metabolism/Protease; MedChem Express HY-B0428
      Ozagrel(OKY-046) is an antiplatelet agent working as a thromboxane A2 synthesis inhibitor. MedChem Express
      Ozagrel(OKY-046) is an antiplatelet agent working as a thromboxane A2 synthesis inhibitor.; Target: Thromboxane A2 Synthase; Ozagrel was selected as the best compound of highly selective inhibitors of TXA2 synthase. MedChem Express HY-B0428
      Ozagrel(OKY-046) is an antiplatelet agent working as a thromboxane A2 synthesis inhibitor.;Target: Thromboxane A2 SynthaseOzagrel was selected as the best compound of highly selective inhibitors of TXA2 synthase. The inhibition of TXA2 synthase by ozagrel was more effective on human and rabbit enzymes than those of other species. Ozagrel increased 6-keto-PGF1 alpha, one of stable metabolites of PGI2, in various isolated cells and tissues perhaps via accumulated PG endoperoxides resulted by the inhibition of TXA2 synthase [1]. Ozagrel was estimated to be a reversible mixed-type inhibitor of diphenolase activity with the constants (K (S1), K (S2), K (i1), and K (i2)) determined to be 2.21, 3.89, 0.454, and 0.799 mM, repectively [2]. Infusion of OKY-046 significantly inhibited pulmonary thromboxane B2 delivery, attenuated the early increase in pulmonary vascular resistance, and blocked the increase in systemic vascular resistance. In addition, OKY-046 blunted and delayed the decrease MedChem Express HY-B0428

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 236.8±23.2 °C
Index of Refraction: 1.593
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 195.0±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.69E-006 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):  700.6
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7116
   Biowin2 (Non-Linear Model)     :   0.6012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9040  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2285
   Biowin6 (MITI Non-Linear Model):   0.1038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2005
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.0951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7491 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.4091 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.079 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.993 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.7
      Log Koc:  2.287 

 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: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.707E+007  hours   (2.378E+006 days)
    Half-Life from Model Lake : 6.226E+008  hours   (2.594E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000458        3.59         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 745 hr




                    

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