ChemSpider 2D Image | Fluconazole | C13H12F2N6O

Fluconazole

  • Molecular FormulaC13H12F2N6O
  • Average mass306.271 Da
  • Monoisotopic mass306.104065 Da
  • ChemSpider ID3248

More details:

Featured data source
The Merck Index Online

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

Fluconazole [INN] [Wiki]
1H-1,2,4-triazole-1-ethanol, a-(2,4-difluorophenyl)-a-(1H-1,2,4-triazol-1-ylmethyl)-
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-
1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)- [ACD/Index Name]
2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
2-(2,4-Difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol [ACD/IUPAC Name]
2-(2,4-Difluorophényl)-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
2-(2,4-difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol
2-(2,4-difluorophényl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol [French]
2-(2,4-Difluorphenyl)-1,3-di(1H-1,2,4-triazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5851 [DBID]
8VZV102JFY [DBID]
XZ4810000 [DBID]
AIDS000315 [DBID]
AIDS-000315 [DBID]
AIDS010197 [DBID]
AIDS-010197 [DBID]
AIDS010227 [DBID]
AIDS-010227 [DBID]
AIDS093051 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white solid LGC Standards LGCFOR0235.00

    • Toxicity:

      Organic Compound; Amine; Organofluoride; Drug; Antifungal Agent; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2711

    • Safety:

      D01AC15 Wikidata Q411478
      J02AC01 Wikidata Q411478
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 3764

    • Target Organs:

      Antibiotic TargetMol T1388

    • Chemical Class:

      A member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1<element>H</element>-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an ant ifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. ChEBI CHEBI:46081
      A member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used f or the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. ChEBI CHEBI:46081

    • Bio Activity:

      14-?? Demethylase TargetMol T1388
      Antifungal MedChem Express HY-B0101
      Anti-infection MedChem Express HY-B0101
      Anti-infection; MedChem Express HY-B0101
      Fluconazole is a triazole antifungal drug used in the treatment and prevention of superficial and systemic fungal infections. MedChem Express
      Fluconazole is a triazole antifungal drug used in the treatment and prevention of superficial and systemic fungal infections.; Target: Antifungal; Fluconazole is a triazole antifungal intended for oral treatment of superficial and systemic mycoses. MedChem Express HY-B0101
      Fluconazole is a triazole antifungal drug used in the treatment and prevention of superficial and systemic fungal infections.;Target: AntifungalFluconazole is a triazole antifungal intended for oral treatment of superficial and systemic mycoses. In tests done in standard mycological media, the compound had minimal inhibitory concentrations against pathogenic Candida species that were usually in excess of 100 mg/l. Fluconazole inhibited branching and hyphal development in C. albicans at concentrations as low as 10(-6) M (0.3 mg/l), but miconazole and ketoconazole were still active in these tests at concentrations 100 times lower than this [1]. Oral fluconazole was not associated with a significantly increased risk of birth defects overall or of 14 of the 15 specific birth defects of previous concern. Fluconazole exposure may confer an increased risk of tetralogy of Fallot [2]. Fluconazole is predicted to be ineffective against Cryptococcus gattii in the koala as a sole therapeutic a MedChem Express HY-B0101
      Microbiology & Virology TargetMol T1388
      Miscellaneous Compounds Tocris Bioscience 3764
      Other Pharmacology Tocris Bioscience 3764
      Triazole antifungal agent Tocris Bioscience 3764
      Triazole antifungal agent. Effective against Candida strains in vitro and in vivo. Tocris Bioscience 3764
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 579.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.4±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 76.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.85
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 57.13
Polar Surface Area: 82 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 205.3±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
    Subcooled liquid VP: 9.34E-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):  335.5
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4699e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2022
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0597
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1142
 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):  1.25E-005 Pa (9.34E-008 mm Hg)
  Log Koa (Koawin est  ): 11.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1087 E-12 cm3/molecule-sec
      Half-Life =     0.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.277E+004
      Log Koc:  4.722 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+010  hours   (4.186E+008 days)
    Half-Life from Model Lake : 1.096E+011  hours   (4.566E+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       1.1e-005        23.1         1000       
   Water     52.6            4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

Click to predict properties on the Chemicalize site


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