ChemSpider 2D Image | LY-2334737 | C17H25F2N3O5

LY-2334737

  • Molecular FormulaC17H25F2N3O5
  • Average mass389.394 Da
  • Monoisotopic mass389.176239 Da
  • ChemSpider ID9821516

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2'-Deoxy-2',2'-difluoro-N-(2-propylpentanoyl)cytidine [ACD/IUPAC Name]
2'-Desoxy-2',2'-difluor-N-(2-propylpentanoyl)cytidin [German] [ACD/IUPAC Name]
2'-Désoxy-2',2'-difluoro-N-(2-propylpentanoyl)cytidine [French] [ACD/IUPAC Name]
892128-60-8 [RN]
Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)- [ACD/Index Name]
LY-2334737
N-{1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-propylpentanamide
N-{1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-2-propylpentanamide
YLR364XYSA
4-((1-butyl-3-phenylureido)methyl)-N-hydroxybenzamide
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13672
      Cell Cycle/DNA Damage; MedChem Express HY-13672
      LY2334737 is an orally available prodrug of gemcitabine which is a nucleoside analog used as chemotherapy. MedChem Express
      LY2334737 is an orally available prodrug of gemcitabine which is a nucleoside analog used as chemotherapy.; IC50 Value:; Target: Nucleoside analog; in vitro: Five cell lines that express CES2 responded to LY2334737treatment. MedChem Express HY-13672
      Nucleoside antimetabolite/analog MedChem Express HY-13672

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 87.37
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 87.57
Polar Surface Area: 111 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 274.4±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-015  (Modified Grain method)
    Subcooled liquid VP: 8.84E-013 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):  737.8
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1942e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -16.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5585
   Biowin2 (Non-Linear Model)     :   0.0603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3534
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2815
 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-010 Pa (8.84E-013 mm Hg)
  Log Koa (Koawin est  ): 17.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+004 
       Octanol/air (Koa) model:  1.26E+005 
   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 =  53.9991 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 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    :  82.91
      Log Koc:  1.919 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.838E+015  hours   (1.599E+014 days)
    Half-Life from Model Lake : 4.187E+016  hours   (1.745E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.4e-006        4.61         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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