ChemSpider 2D Image | TWS119 | C18H14N4O2

TWS119

  • Molecular FormulaC18H14N4O2
  • Average mass318.329 Da
  • Monoisotopic mass318.111664 Da
  • ChemSpider ID7828205

More details:

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

3-[6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy]phenol
3-{[6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy}phenol [ACD/IUPAC Name]
3-{[6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy}phenol [German] [ACD/IUPAC Name]
3-{[6-(3-Aminophényl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy}phénol [French] [ACD/IUPAC Name]
601514-19-6 [RN]
MFCD09037535 [MDL number]
Phenol, 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]- [ACD/Index Name]
TWS119
[601514-19-6] [RN]
3-((6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenol
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      Kinases Tocris Bioscience 3835

    • Bio Activity:

      GSK-3 MedChem Express HY-10590
      GSK-3ß inhibitor; induces neuronal differentiation in ESCs Tocris Bioscience 3835
      PI3K/Akt/mTOR MedChem Express HY-10590
      PI3K/Akt/mTOR ; Wnt/Hedgehog/Notch; MedChem Express HY-10590
      TWS119 is an inhibitor of glycogen synthase kinase-3? (IC50 = 30 nM). MedChem Express HY-10590

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

Density: 1.4±0.1 g/cm3
Boiling Point: 646.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 344.5±31.5 °C
Index of Refraction: 1.753
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 39.92
ACD/KOC (pH 5.5): 477.35
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.60
ACD/KOC (pH 7.4): 497.41
Polar Surface Area: 97 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 224.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  309.3
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.654 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.060E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -16.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6100
   Biowin2 (Non-Linear Model)     :   0.4349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0510
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1373
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  5.98E+006 
   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 = 400.1400 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.246 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.833E+004
      Log Koc:  4.452 

 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 = 1.167 (BCF = 14.7)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.869E+015  hours   (1.612E+014 days)
    Half-Life from Model Lake : 4.221E+016  hours   (1.759E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.45e-008       0.642        1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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