ChemSpider 2D Image | iloperidone | C24H27FN2O4

iloperidone

  • Molecular FormulaC24H27FN2O4
  • Average mass426.481 Da
  • Monoisotopic mass426.195496 Da
  • ChemSpider ID64459

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

1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxyphenyl)ethanone
1-(4-{3-[4-(6-Fluor-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy}-3-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]propoxy}-3-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(4-{3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-pipéridinyl]propoxy}-3-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
1-(4-{3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone
1-[4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]ethanone
133454-47-4 [RN]
7045
Ethanone, 1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxyphenyl]- [ACD/Index Name]
Fanapt [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D02666 [DBID]
HP 873 [DBID]
HP-873 [DBID]
ILO-522 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1493
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1493
      N05AX14 Wikidata Q4199443
      no pictogram Axon Medchem 1493
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1493
      Warning Axon Medchem 1493
    • Target Organs:

      Adrenergic Receptor agonist ;Dopamine Receptor antagonist TargetMol T1539
    • Chemical Class:

      A member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol- 3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. ChEBI CHEBI:65173
    • Bio Activity:

      ??-adrenergic receptor;Dopamine receptor TargetMol T1539
      5-HT Receptor MedChem Express HY-17410
      5-HT Receptor Dopamine Receptor MedChem Express HY-17410
      GPCR/G protein MedChem Express HY-17410
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-17410
      Iloperidone(HP 873) is a D2/5-HT2 receptor antagonist, which is an atypical antipsychotic for the treatment of schizophrenia symptoms. MedChem Express
      Iloperidone(HP 873) is a D2/5-HT2 receptor antagonist, which is an atypical antipsychotic for the treatment of schizophrenia symptoms.; IC50 value:; Target: 5-HT receptor; D2 receptor; Iloperidone (HP 873) is a compound currently in clinical trials for the treatment of schizophrenia. MedChem Express HY-17410
      Iloperidone(HP 873) is a D2/5-HT2 receptor antagonist, which is an atypical antipsychotic for the treatment of schizophrenia symptoms.;IC50 value:;Target: 5-HT receptor; D2 receptor;Iloperidone (HP 873) is a compound currently in clinical trials for the treatment of schizophrenia. Iloperidone displays affinity for dopamine D2 receptors and for 5-HT2A receptors and has a variety of in vivo activities suggestive of an atypical antipsychotic. Iloperidone displayed higher affinity for the dopamine D3 receptor (Ki = 7.1 nM) than for the dopamine D4 receptor (Ki = 25 nM). Iloperidone displayed high affinity for the 5-HT6 and 5-HT7 receptors (Ki = 42.7 and 21.6 nM, respectively), and was found to have higher affinity for the 5-HT2A (Ki = 5.6 nM) than for the 5-HT2C receptor (Ki = 42.8 nM) [1]. Iloperidone was eliminated slowly, with a mean t1/2 of 13.5 to 14.0 hours. Coadministration with food did not significantly affect AUC, tmax, or Cmax. These results indicate that the rate of iloperi MedChem Express HY-17410
      Neuroscience;GPCR/G protein TargetMol T1539

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

Density: 1.2±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.8±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.37
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 38.18
ACD/KOC (pH 7.4): 234.58
Polar Surface Area: 65 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 354.0±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  3.528
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -12.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1454
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1516
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4898
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 17.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  5.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6182 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.213E+005
      Log Koc:  5.717 

 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 = 1.870 (BCF = 74.06)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+011  hours   (1.679E+010 days)
    Half-Life from Model Lake : 4.397E+012  hours   (1.832E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       6.26e-007       1.8          1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.68            3.89e+004    0          
     Persistence Time: 8.5e+003 hr




                    

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