ChemSpider 2D Image | ISX-9 | C11H10N2O2S

ISX-9

  • Molecular FormulaC11H10N2O2S
  • Average mass234.274 Da
  • Monoisotopic mass234.046295 Da
  • ChemSpider ID12533691

More details:

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

3-Isoxazolecarboxamide, N-cyclopropyl-5-(2-thienyl)- [ACD/Index Name]
832115-62-5 [RN]
Isoxazole 9
ISX-9
N-Cyclopropyl-5-(2-thienyl)-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-5-(2-thienyl)-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
N-Cyclopropyl-5-(2-thiényl)-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
N-cyclopropyl-5-(thiophen-2-yl)-1,2-oxazole-3-carboxamide
N-cyclopropyl-5-thiophen-2-yl-3-isoxazolecarboxamide
[832115-62-5] [RN]
More...

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

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Wnt/beta-catenin inhibitor TargetMol T2003

    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB3401
      Cell Biology Tocris Bioscience 4439
      Cell process/Stem cells/Differentiation Hello Bio HB3401
      ISX-9 is a small molecule inducer of adult neural stem cell differentiation. MedChem Express http://www.medchemexpress.com/c-di-AMP.html, HY-12323
      Neural Stem Cells Tocris Bioscience 4439
      Neurogenic agent. Induces SVZ progenitor neuronal differentiation and cardiomyogenic differentiation. Hello Bio HB3401
      Neurogenic agent. Mediates neuroD reporter gene induction via activation of Ca2+ influx; increases expression of neurogenic differentiation 1 (NeuroD1) transcription factor. Induces neuronal different iation in human cortical neuronal cells (HCN), adult mouse whole brain (MWB) and subventricular zone (SVZ) progenitors. Also shown to induce cardiomyogenic differentiation of Notch-activated epicardiu m-derived cells in vitro. Tocris Bioscience 4439
      Neurogenic agent. Mediates neuroD reporter gene induction via activation of Ca2+ influx; increases expression of neurogenic differentiation 1 (NeuroD1) transcription factor. Induces neuronal differentiation in human cortical neuronal cells (HCN), adult mouse whole brain (MWB) and subventricular zone (SVZ) progenitors. Also shown to induce cardiomyogenic differentiation of Notch-activated epicardium-derived cells in vitro. Tocris Bioscience 4439
      Neurogenic agent; induces neuronal differentiation of SVZ progenitors and also induces cardiomyogenic differentiation Tocris Bioscience 4439
      Others MedChem Express HY-12323
      Stem Cell TargetMol T2003
      Stem Cell Differentiation Tocris Bioscience 4439
      Stem Cells Tocris Bioscience 4439
      Wnt/??-catenin TargetMol T2003

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

Density: 1.4±0.1 g/cm3
Boiling Point: 468.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.9±25.9 °C
Index of Refraction: 1.637
Molar Refractivity: 60.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.45
ACD/KOC (pH 5.5): 173.71
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.45
ACD/KOC (pH 7.4): 173.71
Polar Surface Area: 83 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 167.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-008  (Modified Grain method)
    Subcooled liquid VP: 2.65E-006 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):  233.8
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2663.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.611E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -10.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8462
   Biowin2 (Non-Linear Model)     :   0.9148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2266
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3141
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0166 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  579.4
      Log Koc:  2.763 

 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 = 1.186 (BCF = 15.33)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.398E+008  hours   (2.249E+007 days)
    Half-Life from Model Lake : 5.889E+009  hours   (2.454E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.95e-005       8.85         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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