ChemSpider 2D Image | Oltipraz | C8H6N2S3

Oltipraz

  • Molecular FormulaC8H6N2S3
  • Average mass226.342 Da
  • Monoisotopic mass225.969315 Da
  • ChemSpider ID43066

More details:






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

264-736-6 [EINECS]
3H-1,2-Dithiole-3-thione, 4-methyl-5-(2-pyrazinyl)- [ACD/Index Name]
4730
4-Methyl-5-(2-pyrazinyl)-3H-1,2-dithiol-3-thion [German] [ACD/IUPAC Name]
4-Methyl-5-(2-pyrazinyl)-3H-1,2-dithiole-3-thione [ACD/IUPAC Name]
4-Méthyl-5-(2-pyrazinyl)-3H-1,2-dithiole-3-thione [French] [ACD/IUPAC Name]
4-Methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione
64224-21-1 [RN]
6N510JUL1Y
More...

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

35 972 R.P. [DBID]
AIDS042741 [DBID]
AIDS-042741 [DBID]
BRN 0978110 [DBID]
C026209 [DBID]
CCRIS 4048 [DBID]
CCRIS 4693 [DBID]
NCI60_003092 [DBID]
NSC 347901 [DBID]
NSC347901 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H35120
      36/37/38 Alfa Aesar H35120
      36/37/38 LKT Labs [O4578]
      H315 H319 H335 LKT Labs [O4578]
      H315-H319-H335 Alfa Aesar H35120
      None LKT Labs [O4578]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H35120
      Warning Alfa Aesar H35120
      Xi Abblis Chemicals AB1004854
      Xi LKT Labs [O4578]
    • Target Organs:

      Reverse Transcriptase inhibitor TargetMol T0153
    • Chemical Class:

      A 1,2-dithiole that is 3<element>H</element>-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. ChEBI CHEBI:77319
    • Bio Activity:

      Cell Biology Tocris Bioscience 5294
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T0153
      HIF MedChem Express HY-12519
      HIF/HIF Prolyl-Hydroxylase MedChem Express HY-12519
      Metabolic Enzyme/Protease; MedChem Express HY-12519
      Nrf2 Tocris Bioscience 5294
      Nrf2 activator Tocris Bioscience 5294
      Nrf2 activator; activates Nrf, which binds to antioxidant response elements (AREs) and induces Phase-I and -II drug-metabolizing enzymes including CYP2B and NQO1. Also increases mRNA levels of multipl e hepatic xenobiotic transporters. Elevates expression of genes encoding anti-oxidant and multidrug resistance-associated proteins. Displays chemopreventive activity. Tocris Bioscience 5294
      Nrf2 activator; activates Nrf, which binds to antioxidant response elements (AREs) and induces Phase-I and -II drug-metabolizing enzymes including CYP2B and NQO1. Also increases mRNA levels of multiple hepatic xenobiotic transporters. Elevates expression of genes encoding anti-oxidant and multidrug resistance-associated proteins. Displays chemopreventive activity. Tocris Bioscience 5294
      Oltipraz has an inhibitory effect on HIF-1? activation by insulin in a time-dependent manner, completely abrogating HIF-1? induction at ?10 ?M concentrations, the IC50 of Oltipraz for HIF-1? inhibition is 10 ?M.; IC50 value: 10 ?M; Target: HIF-1?; in vitro: Oltipraz inhibits HIF-1? activity and HIF-1?-dependent tumor growth, which may result from a decrease in HIF-1? stability through S6K1 inhibition in combination with an H2O2-scavenging effect. MedChem Express HY-12519
      Others MedChem Express HY-12519
      Reverse Transcriptase TargetMol T0153
      Signal Transduction Tocris Bioscience 5294
      Transcription Factors Tocris Bioscience 5294
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 408.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 200.6±31.5 °C
Index of Refraction: 1.760
Molar Refractivity: 61.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.65
ACD/KOC (pH 5.5): 484.88
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.65
ACD/KOC (pH 7.4): 484.88
Polar Surface Area: 108 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 88.0±5.0 dyne/cm
Molar Volume: 149.3±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.63E-005 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):  1116
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6431.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -5.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0639
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 7.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  6.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.000558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.3522 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.964 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.72
      Log Koc:  1.902 

 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 = 0.612 (BCF = 4.096)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+004  hours   (851.6 days)
    Half-Life from Model Lake : 2.231E+005  hours   (9295 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0352          0.555        1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 750 hr




                    

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