ChemSpider 2D Image | Lagociclovir | C10H12FN5O3

Lagociclovir

  • Molecular FormulaC10H12FN5O3
  • Average mass269.232 Da
  • Monoisotopic mass269.092407 Da
  • ChemSpider ID65154

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2',3'-Dideoxy-3'-fluoroguanosine [ACD/IUPAC Name]
2',3'-Didesoxy-3'-fluorguanosin [German] [ACD/IUPAC Name]
2',3'-Didésoxy-3'-fluoroguanosine [French] [ACD/IUPAC Name]
92562-88-4 [RN]
Guanosine, 2',3'-dideoxy-3'-fluoro- [ACD/Index Name]
Lagociclovir [INN]
Lagociclovir [French] [INN]
Lagociclovir [Spanish] [INN]
Lagociclovirum [Latin] [INN]
UU109JJU0U
More...

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

9105 [DBID]
AIDS000025 [DBID]
AIDS-000025 [DBID]
AIDS001159 [DBID]
AIDS-001159 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-14844
      Anti-infection; MedChem Express HY-14844
      HBV MedChem Express HY-14844
      Lagociclovir(MIV-210) is a prodrug of 3'-fluoro-2',3'-dideoxyguanosine with high oral bioavailability in humans and potent activity against HBV. MedChem Express http://www.medchemexpress.com/phenylpiracetam.html, HY-14844
      Lagociclovir(MIV-210) is a prodrug of 3'-fluoro-2',3'-dideoxyguanosine with high oral bioavailability in humans and potent activity against HBV. ;IC50 value:;Target: Anti-HBV compoundOral administration of MIV-210 at 20 or 60 mg/kg of body weight/day induced a rapid virological response in chronically infected woodchucks, reducing serum WHV DNA levels by 4.75 log10 and 5.72 log10, respectively, in 2 weeks. Further, a daily dose of 10 mg/kg decreased the serum WHV load 400-fold after 4 weeks of treatment, and a dose of 5 mg/kg/day was sufficient to maintain this antiviral effect during the following 6-week period. MIV-210 at 20 or 60 mg/kg/day reduced the liver WHV DNA load 200- to 2,500-fold from pretreatment levels and, importantly, led to a 2.0 log10 drop in the hepatic content of WHV covalently closed circular DNA. MedChem Express HY-14844

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

Density: 2.0±0.1 g/cm3
Boiling Point: 633.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.9±34.3 °C
Index of Refraction: 1.834
Molar Refractivity: 59.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.90
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.96
Polar Surface Area: 115 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 85.9±7.0 dyne/cm
Molar Volume: 133.8±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) =  -3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
    Subcooled liquid VP: 3.41E-011 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):  1e+006
       log Kow used: -3.68 (estimated)
       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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.963E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.68  (KowWin est)
  Log Kaw used:  -17.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4307
   Biowin2 (Non-Linear Model)     :   0.0420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7555  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2101
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7754
 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):  4.55E-009 Pa (3.41E-011 mm Hg)
  Log Koa (Koawin est  ): 14.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  660 
       Octanol/air (Koa) model:  31.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4679 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.81
      Log Koc:  1.714 

 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: -3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+016  hours   (9.957E+014 days)
    Half-Life from Model Lake : 2.607E+017  hours   (1.086E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.64e-008       1.96         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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