LY-2183240 C17H17N5O structure

C17H17N5O structure
Molecular Formula C17H17N5O
Average mass 307.350 Da
Density 1.2±0.1 g/cm3
Boiling Point 506.1±53.0 °C at 760 mmHg
Flash Point 259.9±30.9 °C
Molar Refractivity 90.8±0.5 cm3
Polarizability 36.0±0.5 10-24cm3
Surface Tension 48.4±7.0 dyne/cm
Molar Volume 252.0±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold under license from Eli Lilly and Company Tocris Bioscience 2452
    • Bio Activity:

      Cannabinoid Transporters Tocris Bioscience 2452
      FAAH MedChem Express HY-10865
      LY2183240 is a novel and highly potent blocker of anandamide uptake (IC50 = 270 pM). MedChem Express http://www.medchemexpress.com/RO-9187.html, HY-10865
      LY2183240 is a novel and highly potent blocker of anandamide uptake (IC50 = 270 pM). LY2183240 inhibits fatty acid amide hydrolase (FAAH) activity (IC50 = 12.4 nM). ;IC50: 270 pM (anandamide uptake); 12.4 nM (FAAH);Target: FAAH; Anandamide uptakeFollowing i.p. administration in rats, LY2183240 increases brain anandamide concentration and exerts antinociceptive effects in formalin model of pain. MedChem Express HY-10865
      Neuronal Signaling MedChem Express HY-10865
      Neuronal Signaling; MedChem Express HY-10865
      Neurotransmitter Transporters Tocris Bioscience 2452
      Novel and highly potent blocker of anandamide uptake (IC50 = 270 pM). Inhibits fatty acid amide hydrolase (FAAH) activity (IC50 = 12.4 nM). Following i.p. administration in rats, increases brain anand
      amide concentration and exerts antinociceptive effects in formalin model of pain. Tocris Bioscience 2452
      Novel and highly potent blocker of anandamide uptake (IC50 = 270 pM). Inhibits fatty acid amide hydrolase (FAAH) activity (IC50 = 12.4 nM). Following i.p. administration in rats, increases brain anandamide concentration and exerts antinociceptive effects in formalin model of pain. Tocris Bioscience 2452
      Novel, potent anandamide uptake inhibitor; inhibits FAAH Tocris Bioscience 2452
      Transporters Tocris Bioscience 2452

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.1±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±30.9 °C
Index of Refraction: 1.640
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.97
ACD/KOC (pH 5.5): 229.76
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.97
ACD/KOC (pH 7.4): 229.76
Polar Surface Area: 64 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 252.0±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) = 2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 478.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 202.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method)
 Subcooled liquid VP: 9.82E-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): 79.98
 log Kow used: 2.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 447.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.05E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.624E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.51 (KowWin est)
 Log Kaw used: -10.077 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.587
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7840
 Biowin2 (Non-Linear Model) : 0.7351
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4671 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3407 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1832
 Biowin6 (MITI Non-Linear Model): 0.0047
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0855
 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): 1.31E-005 Pa (9.82E-008 mm Hg)
 Log Koa (Koawin est ): 12.587
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.229 
 Octanol/air (Koa) model: 0.948 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.892 
 Mackay model : 0.948 
 Octanol/air (Koa) model: 0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.8119 E-12 cm3/molecule-sec
 Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.173 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.266E+005
 Log Koc: 5.103 

 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 = 1.232 (BCF = 17.07)
 log Kow used: 2.51 (estimated)

 Volatilization from Water:
 Henry LC: 2.05E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.007E+008 hours (2.086E+007 days)
 Half-Life from Model Lake : 5.462E+009 hours (2.276E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 3.12 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.02 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 0.000222 10.3 1000 
 Water 15.9 900 1000 
 Soil 83.9 1.8e+003 1000 
 Sediment 0.133 8.1e+003 0 
 Persistence Time: 1.65e+003 hr




 

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