ChemSpider 2D Image | Enoxacin | C15H17FN4O3

Enoxacin

  • Molecular FormulaC15H17FN4O3
  • Average mass320.319 Da
  • Monoisotopic mass320.128479 Da
  • ChemSpider ID3116

More details:



Featured data source



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

1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)- [ACD/Index Name]
1-Ethyl-6-fluor-4-oxo-7-(1-piperazinyl)-1,4-dihydro-1,8-naphthyridin-3-carbonsäure [German] [ACD/IUPAC Name]
1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid [ACD/IUPAC Name]
1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
5351
74011-58-8 [RN]
Acide 1-éthyl-6-fluoro-4-oxo-7-(1-pipérazinyl)-1,4-dihydro-1,8-naphtyridine-3-carboxylique [French] [ACD/IUPAC Name]
Enoxacine [French] [INN]
More...

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

325OGW249P [DBID]
AIDS002306 [DBID]
AIDS-002306 [DBID]
AT 2266 [DBID]
AT-2266 [DBID]
BRN 3628995 [DBID]
C06979 [DBID]
CCRIS 5242 [DBID]
CI 919 [DBID]
CI-919 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      319 335 315 LKT Labs [E5358]
      36/37/38 LKT Labs [E5358]
      J01MA04 Wikidata Q1639616
      TBC SynQuest 4H57-3-16
      Xi LKT Labs [E5358]
    • Target Organs:

      Topoisomerase inhibitor TargetMol T0717L
    • Chemical Class:

      A 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. ChEBI CHEBI:157175
    • Drug Status:

      approved BIONET-Key Organics KS-5190
    • Compound Source:

      synthetic Microsource [01503215]
    • Bio Activity:

      Antibacterial MedChem Express HY-B0268
      Anti-infection MedChem Express HY-B0268
      Anti-infection; MedChem Express HY-B0268
      DNA Damage/DNA Repair TargetMol T0717L
      Enoxacin is a broad-spectrum 6-fluoronaphthyridinone antibacterial agent. MedChem Express
      Enoxacin is a broad-spectrum 6-fluoronaphthyridinone antibacterial agent.; Target: antibacterial; Enoxacin is a new quinolone carboxylic acid compound. MedChem Express HY-B0268
      Enoxacin is a broad-spectrum 6-fluoronaphthyridinone antibacterial agent.;Target: antibacterialEnoxacin is a new quinolone carboxylic acid compound. Its activity against 740 bacterial isolates was determined. It inhibited 90% Escherichia coli, Klebsiella sp., Aeromonas sp., Enterobacter spp., Serratia spp., Proteus mirabilis, and Morganella morganii at less than or equal to 0.8 micrograms/ml [1]. Daily plasma theophylline concentrations were measured in 14 patients. The mean +/- s.d. theophylline concentrations increased from 8.5 +/- 2.8 micrograms ml-1 prior to enoxacin to a maximum of 21.7 +/- 7.8 micrograms ml-1 during coadministration [2]. MedChem Express HY-B0268
      Topoisomerase II, IV TargetMol T0717L
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.4±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 230.7±3.0 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) =  -0.21
    Log Kow (Exper. database match) =  -0.20
       Exper. Ref:  Sangster (1994) (ion-correct

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-012  (Modified Grain method)
    MP  (exp database):  220-224 deg C
    Subcooled liquid VP: 8.85E-010 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):  3.431e+004
       log Kow used: -0.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.968E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (exp database)
  Log Kaw used:  -19.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5467
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7271  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4030
 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):  1.18E-007 Pa (8.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.4 
       Octanol/air (Koa) model:  3.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6642 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.05
      Log Koc:  1.964 

 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: -0.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.192E+017  hours   (3.83E+016 days)
    Half-Life from Model Lake : 1.003E+019  hours   (4.178E+017 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       1.7e-012        2.08         1000       
   Water     53.5            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form