ChemSpider 2D Image | Pentoxifylline | C13H18N4O3

Pentoxifylline

  • Molecular FormulaC13H18N4O3
  • Average mass278.307 Da
  • Monoisotopic mass278.137878 Da
  • ChemSpider ID4578

More details:



Featured data source



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

1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)- [ACD/Index Name]
229-374-5 [EINECS]
3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Diméthyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3309
6493-05-6 [RN]
Agapurin Retard
Azupentat
Durapental
More...

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

DRG 0117 [DBID]
. [DBID]
AIDS001608 [DBID]
AIDS-001608 [DBID]
BAS 00897429 [DBID]
BL 191 [DBID]
BRN 0558929 [DBID]
C07424 [DBID]
CCRIS 6832 [DBID]
D00501 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 LKT Labs [P1755]
      C04AD03 Wikidata Q416331
      H302 LKT Labs [P1755]
      None LKT Labs [P1755]
      Xn LKT Labs [P1755]
    • Target Organs:

      PDE inhibitor;ROS inhibitor TargetMol T0070
    • Compound Source:

      synthetic Microsource [01503611]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0611]
      Enzymes Tocris Bioscience 3056
      Metabolic Enzyme/Protease; MedChem Express HY-B0715
      Metabolism; Immunology/Inflammation TargetMol T0070
      Others MedChem Express HY-B0715
      PDE MedChem Express HY-B0715
      PDE inhibitor Tocris Bioscience 3056
      PDE;Adenosine receptor TargetMol T0070
      Pentoxifylline is a competitive nonselective phosphodiesterase inhibitor. MedChem Express
      Pentoxifylline is a competitive nonselective phosphodiesterase inhibitor.; Target: PDE; Pentoxifylline is a competitive nonselective phosphodiesterase inhibitor which raises intracellular cAMP, activates PKA, inhibits TNF and leukotriene synthesis, and reduces inflammation and innate immunity. MedChem Express HY-B0715
      Pentoxifylline is a competitive nonselective phosphodiesterase inhibitor.;Target: PDEPentoxifylline is a competitive nonselective phosphodiesterase inhibitor which raises intracellular cAMP, activates PKA, inhibits TNF and leukotriene synthesis, and reduces inflammation and innate immunity. In addition, pentoxifylline improves red blood cell deformability, reduces blood viscosity and decreases the potential for platelet aggregation and thrombus formation. Pentoxifylline is also an antagonist at adenosine 2 receptors [1]. Pentoxifylline is generally well tolerated. Based on the totality of the available evidence, it is possible that pentoxifylline could have a place in the treatment of IC as a means of improving walking distance and as a complimentary treatment assuming all other essential measures such as lifestyle change, exercise and treatment for secondary prevention have been taken into account [2]. Pentoxifylline reduce AST and ALT levels and may improve liver histological MedChem Express HY-B0715
      Phosphodiesterase inhibitor that blocks production of TNF-? and other cytokines. Displays antinociceptive activity. Tocris Bioscience 3056
      Phosphodiesterase inhibitor that blocks production of TNF-alpha and other cytokines. Displays antinociceptive activity. Tocris Bioscience 3056
      Phosphodiesterases Tocris Bioscience 3056
  • Gas Chromatography
    • Retention Index (Kovats):

      2392 (estimated with error: 89) NIST Spectra mainlib_248838, replib_246623, replib_246629, replib_246630, replib_247411
      2371 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 6493056; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
      2389 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Start T: 230 C; CAS no: 6493056; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.17 um; Data type: Kovats RI; Authors: Burrows, J.L.; Jolley, K.W., Determination of Oxpentifylline and Four Metabolites in Plasma and Urine by Automated Capillary Gas Chromatography Using Nitrogen-Selective Detection, J. Chromatogr., 344, 1985, 187-198.) NIST Spectra nist ri
      2420 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 6493056; Active phase: OV-1; Substrate: Chromosorb W HP (100-120 mesh); Data type: Kovats RI; Authors: Bryce, T.A.; Burrows, J.L., Determination of Oxpentifylline and a Metabolite, 1-(5'-Hydroxyhexyl)-3, 7-Dimethylxanthine, by Gas-Liquid Chromatography Using a Nitrogen-Selective Detector, J. Chromatogr., 181, 1980, 355-361.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2422.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 6493056; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri
      2434.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 280 0C (4 min); CAS no: 6493056; Active phase: NB-54; Carrier gas: He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Ojanpera, I.; Rasanen, I.; Vuori, E., Automated quantitative screening for acidic and neutral drugs in whole blood by dual-column capillary gas chromatography, J. Anal. Toxicol., 15, 1991, 204-208.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.3±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±31.8 °C
Index of Refraction: 1.621
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.94
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.94
Polar Surface Area: 76 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 211.2±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) =  0.56
    Log Kow (Exper. database match) =  0.29
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  453.7
       log Kow used: 0.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.7e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1313 mg/L
    Wat Sol (Exper. database match) =  77000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.847E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (exp database)
  Log Kaw used:  -11.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.1984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2140
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4281 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (expkow database)

 Volatilization from Water:
    Henry LC:  5.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+010  hours   (7.229E+008 days)
    Half-Life from Model Lake : 1.893E+011  hours   (7.886E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.14e-005       8.44         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr




                    

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