ChemSpider 2D Image | Ibudilast | C14H18N2O

Ibudilast

  • Molecular FormulaC14H18N2O
  • Average mass230.305 Da
  • Monoisotopic mass230.141907 Da
  • ChemSpider ID3543

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Featured data source



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

1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methyl-1-propanone [ACD/IUPAC Name]
1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-(2-Isopropylpyrazolo[1,5-a]pyridin-3-yl)-2-methylpropan-1-one
1-Propanone, 2-methyl-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]- [ACD/Index Name]
50847-11-5 [RN]
6068
Ibudilast [INN] [JAN] [Wiki]
Ibudilast (JAN) [JAN]
Ibudilastum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AV-411 [DBID]
BRN 0656579 [DBID]
D01385 [DBID]
EU-0100599 [DBID]
I0157_SIGMA [DBID]
KC 404 [DBID]
KC-404 [DBID]
Lopac-I-0157 [DBID]
MN-166 [DBID]
NCGC00015542-01 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 LKT Labs [I0480]
      H302 H315 H319 H335 LKT Labs [I0480]
      IRRITANT Matrix Scientific 085910
      None LKT Labs [I0480]
      R03DC04 Wikidata Q261167
      Xn LKT Labs [I0480]
    • Target Organs:

      PDE inhibitor TargetMol T2137
    • Drug Status:

      approved BIONET-Key Organics H-20256
    • Bio Activity:

      Antiallergic; Zerenex Molecular [ZBioX-0120]
      Enzymes Tocris Bioscience 1694
      Ibudilast(KC-404;AV-411;MN-166) is a relatively nonselective phosphodiesterase inhibitor which has been marketed for treating asthma. MedChem Express
      Ibudilast(KC-404;AV-411;MN-166) is a relatively nonselective phosphodiesterase inhibitor which has been marketed for treating asthma.; Target: PDE; Ibudilast (3-isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine) is a nonselective inhibitor of cyclic nucleotide phosphodiesterase (PDE). MedChem Express HY-B0763
      Ibudilast(KC-404;AV-411;MN-166) is a relatively nonselective phosphodiesterase inhibitor which has been marketed for treating asthma.;Target: PDE;Ibudilast (3-isobutyryl-2-isopropylpyrazolo[1,5-a]pyridine) is a nonselective inhibitor of cyclic nucleotide phosphodiesterase (PDE). The inhibition of platelet aggregation and vasodilatation by ibudilast may be due to synergistic elevation of intracellular cyclic nucleotides and release of nitric oxide (NO) or prostacyclin from endothelium, rather than direct inhibition of PDE5 or PDE3. Another important property of ibudilast is its antiinflammatory activity possibly associated with potent inhibition of PDE4. Combined with its relaxing effects on bronchial smooth muscle, antiinflammatory actvity of ibudilast could favorably influence pathophysiology of asthma by antagonizing chemical mediators triggering asthmatic attacks [1, 2]. Ibudilast (AV-411) is a non-selective phosphodiesterase inhibitor that is also known to suppress glial cell ac MedChem Express HY-B0763
      Metabolic Enzyme/Protease; MedChem Express HY-B0763
      Metabolism TargetMol T2137
      Others MedChem Express HY-B0763
      PDE MedChem Express HY-B0763
      PDE TargetMol T2137
      PDE inhibitor (non-selective) Tocris Bioscience 1694
      Phosphodiesterase inhibitor (IC50 values are 53, 35, 48, 12 and 10 ?M for PDE Ia, II, III, IV and V respectively). Inhibits platelet aggregation and is an orally-active cerebral vasodilator, bronchodi lator and antiallergic agent. Tocris Bioscience 1694
      Phosphodiesterase inhibitor (IC50 values are 53, 35, 48, 12 and 10 ?M for PDE Ia, II, III, IV and V respectively). Inhibits platelet aggregation and is an orally-active cerebral vasodilator, bronchodilator and antiallergic agent. Tocris Bioscience 1694
      Phosphodiesterase inhibitor (IC50 values are 53, 35, 48, 12 and 10 muM for PDE Ia, II, III, IV and V respectively). Inhibits platelet aggregation and is an orally-active cerebral vasodilator, bronchodilator and antiallergic agent. Tocris Bioscience 1694
      Phosphodiesterases Tocris Bioscience 1694

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.24
ACD/KOC (pH 5.5): 1616.63
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.26
ACD/KOC (pH 7.4): 1616.71
Polar Surface Area: 34 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 210.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000282 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):  17.03
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.153E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -8.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.4656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1188
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5030
 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):  0.0376 Pa (0.000282 mm Hg)
  Log Koa (Koawin est  ): 12.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-005 
       Octanol/air (Koa) model:  0.279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00287 
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4957 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00461 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  473.1
      Log Koc:  2.675 

 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 = 1.391 (BCF = 24.58)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.392E+006  hours   (2.663E+005 days)
    Half-Life from Model Lake : 6.973E+007  hours   (2.906E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00101         6.04         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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