ChemSpider 2D Image | Iguratimod | C17H14N2O6S

Iguratimod

  • Molecular FormulaC17H14N2O6S
  • Average mass374.368 Da
  • Monoisotopic mass374.057251 Da
  • ChemSpider ID110694

More details:

Featured data source
The Merck Index Online

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

123663-49-0 [RN]
3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one
4IHY34Y2NV
IGU
Iguratimod [INN] [Wiki]
Methanesulfonamide, N-[3-(formylamino)-4-oxo-6-phenoxy-4H-1-benzopyran-7-yl]- [ACD/Index Name]
MFCD00882374 [MDL number]
N-(3-Formamido-4-oxo-6-phenoxy-4H-chromen-7-yl)methanesulfonamide [ACD/IUPAC Name]
N-(3-Formamido-4-oxo-6-phénoxy-4H-chromén-7-yl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(3-Formamido-4-oxo-6-phenoxy-4H-chromen-7-yl)methansulfonamid [German] [ACD/IUPAC Name]
More...

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

8176 [DBID]
T-614 [DBID]
D01146 [DBID]
T 614 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      COX MedChem Express HY-17009
      Iguratimod(T-614) is a selective inhibitor of cyclo-oxygenase-2 (COX-2), and inhibits the production of interleukin-1 (IL-1), IL-6, IL-8 and tumour necrosis factor. MedChem Express
      Iguratimod(T-614) is a selective inhibitor of cyclo-oxygenase-2 (COX-2), and inhibits the production of interleukin-1 (IL-1), IL-6, IL-8 and tumour necrosis factor.; IC50 value:; Target: COX-2; Iguratimod(T 614) is one of a series of 4H-1-benzopyran-4-ones which has potent anti-inflammatory, analgesic and antipyretic activity. MedChem Express HY-17009
      Iguratimod(T-614) is a selective inhibitor of cyclo-oxygenase-2 (COX-2), and inhibits the production of interleukin-1 (IL-1), IL-6, IL-8 and tumour necrosis factor.;IC50 value:;Target: COX-2;Iguratimod(T 614) is one of a series of 4H-1-benzopyran-4-ones which has potent anti-inflammatory, analgesic and antipyretic activity. MedChem Express HY-17009
      Immunology/Inflammation MedChem Express HY-17009
      Immunology/Inflammation; MedChem Express HY-17009

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

Density: 1.5±0.1 g/cm3
Boiling Point: 580.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.9±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 6.44
ACD/KOC (pH 5.5): 114.77
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.43
Polar Surface Area: 119 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 246.1±5.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-013  (Modified Grain method)
    Subcooled liquid VP: 9.2E-011 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):  74.97
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6071.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -14.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1782
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2009  (months      )
   Biowin4 (Primary Survey Model) :   3.6500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2973
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3706
 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):  1.23E-008 Pa (9.2E-011 mm Hg)
  Log Koa (Koawin est  ): 16.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  245 
       Octanol/air (Koa) model:  9.71E+003 
   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 = 224.8098 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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    :  46.32
      Log Koc:  1.666 

 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 = 0.055 (BCF = 1.135)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+013  hours   (6.493E+011 days)
    Half-Life from Model Lake :   1.7E+014  hours   (7.083E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       8.56e-006       1.1          1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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