ChemSpider 2D Image | ID-8 | C16H14N2O4

ID-8

  • Molecular FormulaC16H14N2O4
  • Average mass298.293 Da
  • Monoisotopic mass298.095367 Da
  • ChemSpider ID692337

More details:

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

1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2-methyl-3-nitro-1H-indol-6-ol [German] [ACD/IUPAC Name]
1-(4-Methoxy-phenyl)-2-methyl-3-nitro-1H-indol-6-ol
1-(4-Méthoxyphényl)-2-méthyl-3-nitro-1H-indol-6-ol [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
147591-46-6 [RN]
1H-Indol-6-ol, 1-(4-methoxyphenyl)-2-methyl-3-nitro- [ACD/Index Name]
ID-8
MFCD00593367
[147591-46-6] [RN]
More...

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

BAS 00667177 [DBID]
CBDivE_013358 [DBID]
ZINC00292702 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T2431

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB3443
      Cell Biology Tocris Bioscience 3853
      Cell process/Stem cells/Proliferation Hello Bio HB3443
      DYRK MedChem Express HY-15838
      DYRK TargetMol T2431
      ID-8 is a DYRK inhibitor, and sustains embryonic stem cell self-renewal in long-term culture. MedChem Express
      ID-8 is a DYRK inhibitor, and sustains embryonic stem cell self-renewal in long-term culture.; IC50 Value: ; Target: DYRK; in vitro: the combination of Wnt and ID-8 enhanced hESC replating efficiency, and colonies expressed ALP and displayed undifferentiated morphology. MedChem Express HY-15838
      ID-8 is a DYRK inhibitor, and sustains embryonic stem cell self-renewal in long-term culture.;IC50 Value: ;Target: DYRK;In vitro: the combination of Wnt and ID-8 enhanced hESC replating efficiency, and colonies expressed ALP and displayed undifferentiated morphology. members of the DYRK family are direct targets of ID-8 and that ID-8 enhances Wnt-mediated hESC survival and proliferation via inhibition of DYRKs [1]. ID-8 stimulated proliferation at a steady rate similar to LIF. ID-8 is required to maintain nanog, Sox2, and Rex-1 gene expression [2]. ;In vivo: MedChem Express HY-15838
      Others TargetMol T2431
      Protein Tyrosine Kinase/RTK MedChem Express HY-15838
      Protein Tyrosine Kinase/RTK; MedChem Express HY-15838
      Stem Cell Proliferation Tocris Bioscience 3853
      Stem Cells Tocris Bioscience 3853
      Sustains ESC self-renewal and pluripotency Hello Bio HB3443
      Sustains self-renewal and pluripotency of ESCs Tocris Bioscience 3853
      Sustains self-renewal and pluripotency of mouse embryonic stem cells (ESCs) in vitro. Stimulates proliferation at a steady rate (observed in serum-free media supplemented with 10 ?M over a 30 day peri od). Tocris Bioscience 3853
      Sustains self-renewal and pluripotency of mouse embryonic stem cells (ESCs) in vitro. Stimulates proliferation at a steady rate (observed in serum-free media supplemented with 10 ?M over a 30 day period). Tocris Bioscience 3853
      Sustains self-renewal and pluripotency of mouse embryonic stem cells (ESCs) in vitro. Stimulates proliferation at a steady rate (observed in serum-free media supplemented with 10 muM over a 30 day period). Tocris Bioscience 3853

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 206.8±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 80.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.76
ACD/KOC (pH 5.5): 3557.19
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.80
ACD/KOC (pH 7.4): 3524.11
Polar Surface Area: 80 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 222.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  11.4
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-017  atm-m3/mole
   Group Method:   3.01E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -14.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6029
   Biowin2 (Non-Linear Model)     :   0.4996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0040
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2386
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 18.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  4.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3979 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.799E+004
      Log Koc:  4.944 

 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 = 2.214 (BCF = 163.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.359E+009  hours   (1.4E+008 days)
    Half-Life from Model Lake : 3.665E+010  hours   (1.527E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       8.16e-005       2.26         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement