ChemSpider 2D Image | Vortioxetine | C18H22N2S

Vortioxetine

  • Molecular FormulaC18H22N2S
  • Average mass298.446 Da
  • Monoisotopic mass298.150360 Da
  • ChemSpider ID8141643

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1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazin [German] [ACD/IUPAC Name]
1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine [ACD/IUPAC Name]
1-{2-[(2,4-Diméthylphényl)sulfanyl]phényl}pipérazine [French] [ACD/IUPAC Name]
3O2K1S3WQV
508233-74-7 [RN]
9279
Lu AA21004
Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]- [ACD/Index Name]
vortioxetina [Spanish] [INN]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098153
    • Target Organs:

      5-HT Receptor modulator TargetMol T2395
    • Chemical Class:

      An <element>N</element>-arylpiperazine in which the aryl group is specified as 2-[(2,4-dimethylphenyl)sulfanyl]phenyl. Used (as its hydrobromide salt) for treatment of major depressive disorder. ChEBI CHEBI:76016
    • 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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