ChemSpider 2D Image | Flibanserin | C20H21F3N4O

Flibanserin

  • Molecular FormulaC20H21F3N4O
  • Average mass390.402 Da
  • Monoisotopic mass390.166748 Da
  • ChemSpider ID5293454

More details:



Featured data source



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

1-(2-(4-(3-trifluoromethylphenyl)piperazin-1-yl)ethyl)benzimidazol(1H)-2-one
1-(2-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}ethyl)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-(2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-(2-{4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}éthyl)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-(2-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1,3-dihydro-2H-benzimidazol-2-one
1,3-Dihydro-1-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-2H-benzimidazol-2-one
167933-07-5 [RN]
2H-Benzimidazol-2-one, 1,3-dihydro-1-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
7512
Addyi [Trade name]
More...

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

37JK4STR6Z [DBID]
BIMT 17 [DBID]
D02577 [DBID]
UNII:37JK4STR6Z [DBID]
UNII-37JK4STR6Z [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1499
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1499
      no pictogram Axon Medchem 1499
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1499
      Warning Axon Medchem 1499
    • Chemical Class:

      An <element>N</element>-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multif unctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder. ChEBI CHEBI:90865
    • Bio Activity:

      5-HT Receptor MedChem Express HY-A0095
      Flibanserin is a novel multifunctional serotonin agonist and antagonist (MSAA) that improves sexual functioning in premenopausal women who suffer from reduced sexual interest and desire. MedChem Express
      Flibanserin is a novel multifunctional serotonin agonist and antagonist (MSAA) that improves sexual functioning in premenopausal women who suffer from reduced sexual interest and desire.; IC50 value:; Target: serotonin; in vivo: The multifunctional serotonergic agent Flibanserin is both a serotonin 1A agonist and a serotonin 2A antagonist. MedChem Express HY-A0095
      Flibanserin is a novel multifunctional serotonin agonist and antagonist (MSAA) that improves sexual functioning in premenopausal women who suffer from reduced sexual interest and desire.;IC50 value:;Target: serotonin;In vivo: The multifunctional serotonergic agent Flibanserin is both a serotonin 1A agonist and a serotonin 2A antagonist. Flibanserin theoretically improves sexual functioning by enhancing downstream release of dopamine and norepinephrine while reducing serotonin release in the brain circuits that mediate symptoms of reduced sexual interest and desire. Flibanserin, a new molecular entity for the treatment of hypoactive sexual desire disorder (HSDD) in premenopausal women. Flibanserin improves interest in and desire for sex by hypothetically targeting these circuits and causing the release of dopamine and norepinephrine while also reducing the release of serotonin. Flibanserin has demonstrated clinical efficacy in premenopausal women who have reduced interest in and des MedChem Express HY-A0095
      GPCR/G protein MedChem Express HY-A0095
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-A0095

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 21.89
ACD/KOC (pH 5.5): 155.44
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 234.91
ACD/KOC (pH 7.4): 1667.93
Polar Surface Area: 39 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 302.0±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  4.312
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.729E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -11.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3693
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4341  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5051
 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):  4.04E-006 Pa (3.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6233 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 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    :  2.051E+005
      Log Koc:  5.312 

 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 = 1.924 (BCF = 84.02)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.871E+010  hours   (1.196E+009 days)
    Half-Life from Model Lake : 3.132E+011  hours   (1.305E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       3.09e-006       2.5          1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form