ChemSpider 2D Image | parecoxib | C19H18N2O4S

parecoxib

  • Molecular FormulaC19H18N2O4S
  • Average mass370.422 Da
  • Monoisotopic mass370.098724 Da
  • ChemSpider ID106990

More details:

Featured data source
The Merck Index Online

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

198470-84-7 [RN]
9TUW81Y3CE
MFCD08141856
N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide
N-{[4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamid [German] [ACD/IUPAC Name]
N-{[4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide [ACD/IUPAC Name]
N-{[4-(5-Méthyl-3-phényl-1,2-oxazol-4-yl)phényl]sulfonyl}propanamide [French] [ACD/IUPAC Name]
N-{[4-(5-Methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propionamide
parecoxib [INN] [USAN] [Wiki]
parecoxib [Spanish] [INN]
More...

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

7816 [DBID]
8640266 [DBID]
D03716 [DBID]
SC 69124 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      M01AH04 Wikidata Q347941

    • Target Organs:

      COX inhibitor TargetMol T1780

    • Chemical Class:

      An <element>N</element>-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. ChEBI CHEBI:73038
      An N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. ChEBI CHEBI:73038

    • Bio Activity:

      COX MedChem Express HY-17474
      COX-2 TargetMol T1780
      Immunology/Inflammation MedChem Express HY-17474
      Immunology/Inflammation; MedChem Express HY-17474
      Neuroscience TargetMol T1780
      Parecoxib is a potent and selective COX-2 inhibitor. MedChem Express
      Parecoxib is a potent and selective COX-2 inhibitor.; IC50 value:; Target: COX-2; in vitro: The prodrug Parecoxib as well as its active metabolite val have a specific affinity to the cannabinoid (CB) receptor measured in CB1-expressing HEK 293 cells and rat brain tissue [1].; in vivo: Adult male Sprague-Dawley rats were administered parecoxib (10 or 30 mg kg(-1), IP) or isotonic saline twice a day starting 24 h after middle cerebral artery occlusion (MCAO) for three consecutive days [2]. MedChem Express HY-17474
      Parecoxib is a potent and selective COX-2 inhibitor.;IC50 value:;Target: COX-2;In vitro: The prodrug Parecoxib as well as its active metabolite val have a specific affinity to the cannabinoid (CB) receptor measured in CB1-expressing HEK 293 cells and rat brain tissue [1].;In vivo: Adult male Sprague-Dawley rats were administered parecoxib (10 or 30 mg kg(-1), IP) or isotonic saline twice a day starting 24 h after middle cerebral artery occlusion (MCAO) for three consecutive days [2]. The selective COX-2 inhibitor parecoxib was delivered 20 min before or 20 min after the incision by intraperitoneal injection. Pretreatment with parecoxib markedly attenuated the pain hypersensitivity induced by incision [3]. MedChem Express HY-17474

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 13.95
ACD/KOC (pH 5.5): 160.29
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.35
Polar Surface Area: 98 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 293.0±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-010 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):  10.47
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7540
   Biowin2 (Non-Linear Model)     :   0.5312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2246
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2300
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 14.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  79.1 
   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 =  20.0785 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.393 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    :  3.281E+005
      Log Koc:  5.516 

 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 = 1.687 (BCF = 48.69)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+010  hours   (4.916E+008 days)
    Half-Life from Model Lake : 1.287E+011  hours   (5.363E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00972         12.8         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.36            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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