ChemSpider 2D Image | Fananserin | C23H24FN3O2S

Fananserin

  • Molecular FormulaC23H24FN3O2S
  • Average mass425.519 Da
  • Monoisotopic mass425.157318 Da
  • ChemSpider ID54781

More details:

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

1,1-Dioxyde de 2-{3-[4-(4-fluorophényl)-1-pipérazinyl]propyl}-2H-naphto[1,8-cd][1,2]thiazole [French] [ACD/IUPAC Name]
127625-29-0 [RN]
2-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide [ACD/IUPAC Name]
2-{3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl}-2H-naphtho[1,8-cd][1,2]thiazole 1,1-dioxide
2-{3-[4-(4-Fluorphenyl)-1-piperazinyl]propyl}-2H-naphtho[1,8-cd][1,2]thiazol-1,1-dioxid [German] [ACD/IUPAC Name]
2H-Naphth[1,8-cd]isothiazole, 2-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]-, 1,1-dioxide [ACD/Index Name]
Fananserin [INN] [USAN] [Wiki]
[3H]fananserin
[3H]RP62203
[3H]RP-62203
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38QJ762ET6 [DBID]
7077 [DBID]
RP 62203 [DBID]
UNII:38QJ762ET6 [DBID]
UNII-38QJ762ET6 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      5-HT Receptors Tocris Bioscience 2645
      5-HT2 Receptors Tocris Bioscience 2645
      5-HT2A antagonist. Also D4 antagonist Tocris Bioscience 2645
      5-HT2A receptor antagonist that also displays high affinity at D4 receptors (Ki values are 0.26, 2.93, 25, 38, 70 and 726 nM for 5-HT2A, D4, H1, ?1, 5-HT1A and D2 receptors respectively). Inhibits ino sitol phosphate formation evoked by 5-HT in vitro (IC50 = 7.76 nM) and antagonizes mescaline-induced head twitches in vivo. Tocris Bioscience 2645
      5-HT2A receptor antagonist that also displays high affinity at D4 receptors (Ki values are 0.26, 2.93, 25, 38, 70 and 726 nM for 5-HT2A, D4, H1, ?1, 5-HT1A and D2 receptors respectively). Inhibits inositol phosphate formation evoked by 5-HT in vitro (IC50 = 7.76 nM) and antagonizes mescaline-induced head twitches in vivo. Tocris Bioscience 2645
      5-HT2A receptor antagonist that also displays high affinity at D4 receptors (Ki values are 0.26, 2.93, 25, 38, 70 and 726 nM for 5-HT2A, D4, H1, alpha1, 5-HT1A and D2 receptors respectively). Inhibits inositol phosphate formation evoked by 5-HT in vitro (IC50 = 7.76 nM) and antagonizes mescaline-induced head twitches in vivo. Tocris Bioscience 2645
      7-TM Receptors Tocris Bioscience 2645

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.5±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 117.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 35.16
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 93.45
ACD/KOC (pH 7.4): 811.92
Polar Surface Area: 52 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 319.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  0.1637
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6755
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6713  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6700
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 14.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.4133 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.524E+005
      Log Koc:  5.931 

 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 = 2.917 (BCF = 825.3)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.216E+008  hours   (3.423E+007 days)
    Half-Life from Model Lake : 8.963E+009  hours   (3.735E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00231         1.36         1000       
   Water     3.7             4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.08            3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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