Lasmiditan C19H18F3N3O2 structure

C19H18F3N3O2 structure
Molecular Formula C19H18F3N3O2
Average mass 377.360 Da
Density 1.4±0.1 g/cm3
Boiling Point 433.3±45.0 °C at 760 mmHg
Flash Point 215.9±28.7 °C
Molar Refractivity 93.6±0.3 cm3
Polarizability 37.1±0.5 10-24cm3
Surface Tension 51.3±3.0 dyne/cm
Molar Volume 279.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 090054
    • Bio Activity:

      5-HT Receptor MedChem Express HY-14861
      GPCR/G protein MedChem Express HY-14861
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14861
      Lasmiditan (COL-144; LY573144) is a high-affinity, highly selective 5-HT1F receptor agonist(Ki=2.1 nM), compared with Ki of 1043 nM and 1357 nM at the 5-HT(1B) and 5-HT(1D) receptors, respectively. MedChem Express
      Lasmiditan (COL-144; LY573144) is a high-affinity, highly selective 5-HT1F receptor agonist(Ki=2.1 nM), compared with Ki of 1043 nM and 1357 nM at the 5-HT(1B) and 5-HT(1D) receptors, respectively.; IC50 value: 2.1 nM (Ki, 5-HT1F); >1000 nM (Ki, 5-HT1B/5-HT1D) [1]; Target: 5-HT1F receptor; in vitro: In vitro binding studies Lasmiditan showed a K(i) value of 2.21 nM at the 5-HT(1F) receptor, compared with K(i) values of 1043 nM and 1357 nM at the 5-HT(1B) and 5-HT(1D) receptors, respectively, a selectivity ratio greater than 470-fold. MedChem Express HY-14861

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

Density: 1.4±0.1 g/cm3
Boiling Point: 433.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 73.17
Polar Surface Area: 62 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 279.2±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) = 2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 498.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 211.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.08E-010 (Modified Grain method)
 Subcooled liquid VP: 2.99E-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): 15.62
 log Kow used: 2.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34109 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.37E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.85 (KowWin est)
 Log Kaw used: -16.014 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.864
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -2.0049
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.5988 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.2201 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0995
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5548
 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): 3.99E-006 Pa (2.99E-008 mm Hg)
 Log Koa (Koawin est ): 18.864
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.753 
 Octanol/air (Koa) model: 1.79E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.965 
 Mackay model : 0.984 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 104.2815 E-12 cm3/molecule-sec
 Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.231 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7189
 Log Koc: 3.857 

 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 = 0.653 (BCF = 4.493)
 log Kow used: 2.85 (estimated)

 Volatilization from Water:
 Henry LC: 2.37E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.799E+014 hours (2E+013 days)
 Half-Life from Model Lake : 5.235E+015 hours (2.181E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 4.60 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.48 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 2.28e-010 2.46 1000 
 Water 7.98 4.32e+003 1000 
 Soil 91.9 8.64e+003 1000 
 Sediment 0.155 3.89e+004 0 
 Persistence Time: 6.01e+003 hr




 

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