Leflunomide c12h9f3n2o2 structure

Contents

• Bio Activity:

• Experimental data
• Predicted – ACD/Labs
• Predicted – EPISuite
• Predicted – ChemAxon
• Predicted – Mcule

• Experimental Physico-chemical Properties

  • Experimental Melting Point:

    166. 5 °CLKT Labs[L1817]

    165. 5 °CJean-Claude Bradley Open Melting Point Dataset16294

    166. 5 °CJean-Claude Bradley Open Melting Point Dataset21795

    166 °CBiosynthQ-201289

    153-156 °CLabNetworkLN00176083

  • Experimental Flash Point:

    129 °CBiosynthQ-201289

  • Experimental Gravity:

    129 g/mLBiosynthQ-201289

  • Experimental Solubility:

    10 mM in H2OMedChem ExpressHY-B0083

    DMSO 54 mg/mL; MedChem ExpressHY-B0083

    Soluble in DMSO or methanol. LKT Labs[L1817]

    Soluble to 100 mM in ethanol and to 100 mM in DMSOTocris Bioscience2228

• Miscellaneous

  • Safety:

    22-36/37/38LKT Labs[L1817]

    DangerBiosynthQ-201289

    GHS06BiosynthQ-201289

    H301; H315; H319; H335BiosynthQ-201289

    H302 H315 H335 H319LKT Labs[L1817]

    IRRITANTMatrix Scientific078298

    P261; P301+P310; P305+P351+P338BiosynthQ-201289

    Xn, XiLKT Labs[L1817]

  • Target Organs:

    Protein-tyrosine kinase 2 antagonist; AhR agonist; Dehydrogenase inhibitorTargetMolT1159

  • Drug Status:

    approvedBIONET-Key OrganicsKS-1076

  • Compound Source:

    syntheticMicrosource[01503927]

    synthetic; SU-101; HWA-486Microsource[01503927]

  • Bio Activity:

    DehydrogenasesTocris Bioscience2228

    Dihydroorotate dehydrogenase inhibitorTocris Bioscience2228

    EnzymeTargetMolT1159

    EnzymesTocris Bioscience2228

    Inhibitor of dihydroorotate dehydrogenase (IC50 = 2. 5 ? M). Inhibits de novo pyrimidine synthesis in human T cells in vitro; also inhibits lymphocyte proliferation. Exhibits efficacy in several animalmodels of autoimmune disease, arthritis and graft rejection. Active metabolite, teriflunomide (A77 1726, Cat. No. 5069), also available. Tocris Bioscience2228

    Inhibitor of dihydroorotate dehydrogenase (IC50 = 2. 5 ? M). Inhibits de novo pyrimidine synthesis in human T cells in vitro; also inhibits lymphocyte proliferation. Exhibits efficacy in several animal models of autoimmune disease, arthritis and graft rejection. Active metabolite, teriflunomide (A77 1726, Cat. No. 5069), also available. Tocris Bioscience2228

    Leflunomide(SU101; HWA486; RS-34821) is a disease-modifying antirheumatic drug, which is a pyrimidine synthesis inhibitor. MedChem Express

    Leflunomide(SU101; HWA486; RS-34821) is a disease-modifying antirheumatic drug, which is a pyrimidine synthesis inhibitor.; IC50 Value: ; Target: pyrimidine synthesis; Leflunomide is a pyrimidine synthesis inhibitor belonging to the DMARD (disease-modifying antirheumatic drug) class of drugs. MedChem ExpressHY-B0083

    Other DehydrogenasesTocris Bioscience2228

    OthersMedChem ExpressHY-B0083

    Protein-tyrosine kinase 2; AhR; DHODHTargetMolT1159

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

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. 43Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 378. 79 (Adapted Stein & Brown method)Melting Pt (deg C): 155. 71 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 1. 25E-006 (Modified Grain method)Subcooled liquid VP: 2. 71E-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): 152. 7log Kow used: 2. 43 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 23. 356 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 23E-010 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 2. 910E-009 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 43 (KowWin est)Log Kaw used: -8. 299 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 10. 729Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3633Biowin2 (Non-Linear Model) : 0. 0381Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1. 9600 (months )Biowin4 (Primary Survey Model) : 3. 3204 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 1696Biowin6 (MITI Non-Linear Model): 0. 0000Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 5807Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 0. 00361 Pa (2. 71E-005 mm Hg)Log Koa (Koawin est ): 10. 729Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0. 00083 Octanol/air (Koa) model: 0. 0132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 0291 Mackay model : 0. 0623 Octanol/air (Koa) model: 0. 513 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7. 3337 E-12 cm3/molecule-secHalf-Life = 1. 458 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 17. 502 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 0457 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 2323Log Koc: 3. 366 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. 172 (BCF = 14. 88)log Kow used: 2. 43 (estimated)Volatilization from Water: Henry LC: 1. 23E-010 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 7. 825E+006 hours (3. 26E+005 days)Half-Life from Model Lake : 8. 536E+007 hours (3. 557E+006 days)Removal In Wastewater Treatment: Total removal: 2. 91 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 2. 81 percentTotal 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. 000753 35 1000 Water 15. 6 1. 44e+003 1000 Soil 84. 3 2. 88e+003 1000 Sediment 0. 117 1. 3e+004 0 Persistence Time: 2. 31e+003 hr 

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