ChemSpider 2D Image | Rebamipide | C19H15ClN2O4

Rebamipide

  • Molecular FormulaC19H15ClN2O4
  • Average mass370.786 Da
  • Monoisotopic mass370.072021 Da
  • ChemSpider ID4866

More details:






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

(±)-a-(p-Chlorobenzamido)-1,2-dihydro-2-oxo-4-quinolinepropionic acid
2-(4-Chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid
4-Quinolinepropanoic acid, α-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo- [ACD/Index Name]
4-quinolinepropanoic acid, α-[(4-chlorobenzoyl)amino]-2-hydroxy-
6454
90098-04-7 [RN]
a-[(4-Chlorobenzoyl)amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic acid
LR583V32ZR
Mucosta [Trade name]
N-(4-Chlorbenzoyl)-3-(2-oxo-1,2-dihydro-4-chinolinyl)alanin [German] [ACD/IUPAC Name]
More...

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

CCRIS 3585 [DBID]
CCRIS 4693 [DBID]
D01121 [DBID]
KBio3_002880 [DBID]
OPC 12759 [DBID]
OPC-12759 [DBID]
OPC-759 [DBID]
SPBio_000137 [DBID]
Spectrum2_000039 [DBID]
Spectrum3_001959 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41563]
    • Safety:

      20/21/22 Novochemy [NC-41563]
      20/21/36/37/39 Novochemy [NC-41563]
      GHS07; GHS09 Novochemy [NC-41563]
      H301 LKT Labs [R1806]
      H332; H403 Novochemy [NC-41563]
      None LKT Labs [R1806]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-41563]
      P261; P262 Biosynth Q-201660
      Warning Novochemy [NC-41563]
      Xn Novochemy [NC-41563]
    • Target Organs:

      ROS inhibitor TargetMol T1562
    • Therapeutical Effect:

      antiulcer, antioxidant Microsource [01505310]
    • Drug Status:

      INN, JAN Microsource [01505310]
    • Compound Source:

      synthetic Microsource [01505310]
    • Bio Activity:

      Free radical scavengers TargetMol T1562
      Immunology/Inflammation TargetMol T1562
      Others MedChem Express HY-B0360
      Rebamipide is an inducer of endogenous prostaglandin and a oxygen-derived free radical scavenger. MedChem Express
      Rebamipide is an inducer of endogenous prostaglandin and a oxygen-derived free radical scavenger.; Target: Others; Rebamipide is the first anti-gastric ulcer and antigastritis drug that not only increases endogenous prostaglandin in gastric mucosa but also scavenges oxygen-derived free radicals and inhibits their production. MedChem Express HY-B0360
      Rebamipide is an inducer of endogenous prostaglandin and a oxygen-derived free radical scavenger.;Target: Rebamipide is the first anti-gastric ulcer and antigastritis drug that not only increases endogenous prostaglandin in gastric mucosa but also scavenges oxygen-derived free radicals and inhibits their production. The inhibitory effect of rebamipide on lipid peroxidation induced by a free radical initiator was also demonstrated by the in vitro system using rat gastric mucosal homogenates. These data indicate that rebamipide offers a potential for protection against reactive oxygen- and activated neutrophil-associated gastric mucosal injury by scavenging hydroxyl radical and inhibiting neutrophil activation or lipid peroxidation [1]. Rebamipide can contribute to the management of patients who are taking NSAIDs or are infected with H. pylori. Rebamipide may enhance eradication of H. pylori-infection using standard eradication therapy [2]. Rebamipide is beneficial for obtainin MedChem Express HY-B0360

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.1±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 265.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-015  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  30.48
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -15.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8816
   Biowin2 (Non-Linear Model)     :   0.8524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9439  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1203
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4920
 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):  7.88E-010 Pa (5.91E-012 mm Hg)
  Log Koa (Koawin est  ): 17.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+003 
       Octanol/air (Koa) model:  1.35E+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 =  86.2769 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  373.2
      Log Koc:  2.572 

 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: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.135E+013  hours   (2.973E+012 days)
    Half-Life from Model Lake : 7.784E+014  hours   (3.243E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.86e-005       1.2          1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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