ChemSpider 2D Image | Liranaftate | C18H20N2O2S

Liranaftate

  • Molecular FormulaC18H20N2O2S
  • Average mass328.429 Da
  • Monoisotopic mass328.124542 Da
  • ChemSpider ID3799

More details:

Featured data source
The Merck Index Online

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

(6-Méthoxy-2-pyridinyl)méthylcarbamothioate de O-(5,6,7,8-tétrahydro-2-naphtalényle) [French] [ACD/IUPAC Name]
(6-Methoxy-2-pyridinyl)methylcarbamothioic Acid O-(5,6,7,8-Tetrahydro-2-naphthalenyl) Ester
88678-31-3 [RN]
Carbamothioic acid, N-(6-methoxy-2-pyridinyl)-N-methyl-, O-(5,6,7,8-tetrahydro-2-naphthalenyl) ester [ACD/Index Name]
Liranaftate [INN]
O-(5,6,7,8-Tetrahydro-2-naphthalenyl) (6-methoxy-2-pyridinyl)methylcarbamothioate [ACD/IUPAC Name]
O-(5,6,7,8-Tetrahydro-2-naphthalinyl)-(6-methoxy-2-pyridinyl)methylcarbamothioat [German] [ACD/IUPAC Name]
O-(5,6,7,8-Tetrahydronaphthalen-2-yl) (6-methoxypyridin-2-yl)methylcarbamothioate
O-(5,6,7,8-Tetrahydronaphthalen-2-yl)-(6-methoxypyridin-2-yl)methylthiocarbamat
piritetrate
More...

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

5253IGO5X3 [DBID]
6744 [DBID]
M 732 [DBID]
AIDS029680 [DBID]
AIDS-029680 [DBID]
D01550 [DBID]
M-732 [DBID]
NCGC00164601-01 [DBID]
UNII:5253IGO5X3 [DBID]
UNII-5253IGO5X3 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T1497

    • Bio Activity:

      Antifungal MedChem Express HY-B0348
      Anti-infection MedChem Express HY-B0348
      Anti-infection; MedChem Express HY-B0348
      Liranaftate is a squalene epoxidase inhibitor with anti-fungicidal activities. MedChem Express http://www.medchemexpress.com/Sodium-Butyrate.html, HY-B0348
      Liranaftate is a squalene epoxidase inhibitor with anti-fungicidal activities. ;Target: AntifungalLiranaftate showed excellent fungistatic activity against the conidia of T. rubrum. For each of these agents, the MIC after 14 days of contact was 0.009 g/ml. The liranaftate-induced decrease in the MCC occurred from 9 days onwards; MCC at 14 days was 0.039 g/ml [1]. In time-kill studies, liranaftate showed the greatest decrease to a below detection limit in viable counts of T rubrum. The degree of killing of the strain by amorolfine was not greater than that seen by liranaftate, and little reduction of the viable counts by luliconazole and ketoconazole was observed irrespective of concentrations of the agents [2]. MedChem Express HY-B0348
      Others TargetMol T1497
      squalene epoxidase TargetMol T1497

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

Density: 1.2±0.1 g/cm3
Boiling Point: 462.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.5±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1643.53
ACD/KOC (pH 5.5): 6973.40
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1643.62
ACD/KOC (pH 7.4): 6973.77
Polar Surface Area: 67 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 264.9±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  0.2728
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.515E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -5.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6481
   Biowin2 (Non-Linear Model)     :   0.4911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1544  (months      )
   Biowin4 (Primary Survey Model) :   3.6259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5091
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 10.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 465.1506 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.556 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.1
      Log Koc:  2.436 

 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 = 3.344 (BCF = 2210)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+004  hours   (482.7 days)
    Half-Life from Model Lake : 1.265E+005  hours   (5272 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00836         0.449        1000       
   Water     7.12            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 2.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement