ChemSpider 2D Image | SKF-86002 | C16H12FN3S

SKF-86002

  • Molecular FormulaC16H12FN3S
  • Average mass297.350 Da
  • Monoisotopic mass297.073608 Da
  • ChemSpider ID5038

More details:






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

5-(4-pyridyl)-6-(4-fluorophenyl)-2,3-dihydroimidazo(2,1-b)-thiazole
6-(4-Fluorophenyl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
6-(4-Fluorophényl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
6-(4-Fluorophenyl)-5-(4-pyridyl)-2,3-dihydroimidazo[2,1-b]-thiazole
6-(4-Fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
6-(4-Fluorphenyl)-5-(4-pyridinyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
72873-74-6 [RN]
9R6QDF1UO7
Imidazo[2,1-b]thiazole, 6-(4-fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)- [ACD/Index Name]
MFCD00869367 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003070 [DBID]
AIDS-003070 [DBID]
S0193_SIGMA [DBID]
SKF 86002 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 095359
    • Target Organs:

      p38 MAPK inhibitor TargetMol T2367
    • Bio Activity:

      MAPK MedChem Express HY-12511
      MAPK Signaling TargetMol T2367
      MAPK; MedChem Express HY-12511
      p38 MAPK MedChem Express HY-12511
      p38 MAPK TargetMol T2367
      SKF-86002 is a potent inhibitor of p38 MAP kinase wit IC50 of 0.5-1 uM; inhibits LPS-induced IL-1 and TNF-? production in human monocytes (IC50 = 1 ?M).; IC50 value:; Target: p38 MAPK inhibitor; in vitro: SKF-86002 inhibited prostaglandin H2 (PGH2) synthase activity (IC50 120 microM) as well as prostanoid production by rat basophilic leukemia (RBL-1) cells (IC50 70 microM) and its sonicate (IC50 100 microM) and human monocytes (IC50 1 microM). MedChem Express HY-12511

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

Density: 1.4±0.1 g/cm3
Boiling Point: 476.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±31.5 °C
Index of Refraction: 1.713
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.33
ACD/KOC (pH 5.5): 958.43
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.45
ACD/KOC (pH 7.4): 996.22
Polar Surface Area: 56 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 213.8±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-010  (Modified Grain method)
    Subcooled liquid VP: 7.31E-008 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):  3.455
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3586
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9210  (months      )
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0834
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4737
 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):  9.75E-006 Pa (7.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  9.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8578 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.41E+005
      Log Koc:  5.149 

 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 = 2.515 (BCF = 327.6)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+008  hours   (4.538E+006 days)
    Half-Life from Model Lake : 1.188E+009  hours   (4.95E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000735        5.72         1000       
   Water     8.27            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.84            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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