Vortioxetine C18H22N2S structure

C18H22N2S structure
Molecular Formula C18H22N2S
Average mass 298.446 Da
Density 1.2±0.1 g/cm3
Boiling Point 424.8±45.0 °C at 760 mmHg
Flash Point 210.7±28.7 °C
Molar Refractivity 92.7±0.4 cm3
Polarizability 36.8±0.5 10-24cm3
Surface Tension 52.4±5.0 dyne/cm
Molar Volume 256.5±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098153
    • Target Organs:

      5-HT Receptor modulator TargetMol T2395
    • Drug Status:

      trials BIONET-Key Organics GG-0052
    • Bio Activity:

      5-HT Receptor MedChem Express HY-15414
      5-HT1A, 5-HT1B, 5-HT3A, 5-HT7 receptor, SERT TargetMol T2395
      GPCR/G protein MedChem Express HY-15414
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-15414
      Neuroscience TargetMol T2395
      Vortioxetine (Lu AA21004) is a multimodal serotonergic agent, inhibits 5-HT1A, 5-HT1B, 5-HT3A, 5-HT7 receptor and SERT with IC50 of 15 nM, 33 nM, 3.7 nM, 19 nM and 1.6 nM, respectively.; IC50 Value: 15nM (5-HT1A); 33nM (5-HT1B); 3.7nM(5-HT3A); 19nM (5-HT7); 1.6 nM(SERT) [1]; Target: 5-HT receptor; in vitro: Compound 5m (Lu AA21004) was the lead compound, displaying high affinity for recombinant human 5-HT(1A) (K(i) = 15 nM), 5-HT(1B) (K(i) = 33 nM), 5-HT(3A) (K(i) = 3.7 nM), 5-HT(7) (K(i) = 19 nM), and noradrenergic ?(1) (K(i) = 46 nM) receptors, and SERT (K(i) = 1.6 nM). MedChem Express HY-15414

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

Density: 1.2±0.1 g/cm3
Boiling Point: 424.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.7±28.7 °C
Index of Refraction: 1.643
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 11.95
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 112.25
ACD/KOC (pH 7.4): 471.58
Polar Surface Area: 41 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 256.5±5.0 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) = 4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 425.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 174.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.43E-008 (Modified Grain method)
 Subcooled liquid VP: 1.93E-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): 7.772
 log Kow used: 4.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 68.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.03E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.94 (KowWin est)
 Log Kaw used: -8.484 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.424
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6634
 Biowin2 (Non-Linear Model) : 0.2336
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1596 (months )
 Biowin4 (Primary Survey Model) : 3.0354 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0079
 Biowin6 (MITI Non-Linear Model): 0.0081
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9531
 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): 0.000257 Pa (1.93E-006 mm Hg)
 Log Koa (Koawin est ): 13.424
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0117 
 Octanol/air (Koa) model: 6.52 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.296 
 Mackay model : 0.483 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 214.9062 E-12 cm3/molecule-sec
 Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.597 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.207E+004
 Log Koc: 4.793 

 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 = 3.101 (BCF = 1262)
 log Kow used: 4.94 (estimated)

 Volatilization from Water:
 Henry LC: 8.03E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.26E+007 hours (5.248E+005 days)
 Half-Life from Model Lake : 1.374E+008 hours (5.725E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 75.71 percent
 Total biodegradation: 0.66 percent
 Total sludge adsorption: 75.05 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 0.000485 1.19 1000 
 Water 6.44 1.44e+003 1000 
 Soil 76.3 2.88e+003 1000 
 Sediment 17.2 1.3e+004 0 
 Persistence Time: 3.39e+003 hr




 

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