Found 242 results

Search term: DATA_SOURCE in ('Caliper Discovery Alliances & Services')

ChemSpider 2D Image | Risperidone | C23H27FN4O2

Risperidone

  • Molecular FormulaC23H27FN4O2
  • Average mass410.484 Da
  • Monoisotopic mass410.211792 Da
  • ChemSpider ID4895

More details:



Featured data source



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

106266-06-2 [RN]
3-{2-[4-(6-Fluor-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-on
3-{2-[4-(6-Fluor-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)pipéridin-1-yl]éthyl}-2-méthyl-6,7,8,9-tétrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
3-{2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-{2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-pipéridinyl]éthyl}-2-méthyl-6,7,8,9-tétrahydro-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl- [ACD/Index Name]
Belivon [Trade name]
Risperdal [Trade name]
More...

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

AIDS085404 [DBID]
AIDS-085404 [DBID]
BRN 4891881 [DBID]
D00426 [DBID]
EU-0101074 [DBID]
Lopac-R-118 [DBID]
LS-134196 [DBID]
NCGC00015883-01 [DBID]
NCGC00015883-02 [DBID]
Prestwick0_001029 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      25 LKT Labs [R3475]
      5 Axon Medchem 1454
      H301 LKT Labs [R3475]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1454
      no pictogram Axon Medchem 1454
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1454
      T LKT Labs [R3475]
      UN 2811 6.1/PG 3 LKT Labs [R3475]
      Warning Axon Medchem 1454
    • Target Organs:

      5-HT receptor antagonist;Adrenergic Receptor;Dopamine Receptor antagonist;Histamine antagonist TargetMol T0351
    • Drug Status:

      approved BIONET-Key Organics KS-1106
    • Bio Activity:

      5-HT Receptor MedChem Express HY-11018
      5-HT Receptor Dopamine Receptor MedChem Express HY-11018
      5-HT receptor;??-adrenergic receptor ;Dopamine receptor;Histamine H1 receptor TargetMol T0351
      5-HT Receptors Tocris Bioscience 2865
      5-HT2 Receptors Tocris Bioscience 2865
      5-HT2A antagonist Tocris Bioscience 2865
      7-TM Receptors Tocris Bioscience 2865
      Antipsychotic agent; Zerenex Molecular [ZBioX-0085]
      Atypical antipsychotic agent that displays 5-HT2A receptor antagonism. Also displays high affinity at D2 receptors (Ki values are 0.4 and 3.13 nM for 5-HT2A and D2 receptors respectively). Tocris Bioscience 2865
      GPCR/G protein MedChem Express HY-11018
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-11018
      Neuroscience TargetMol T0351
      Risperidone(R 64 766) is a serotonin 5-HT2 receptor blocker(Ki= 0.16 nM) and a potent dopamine D2 receptor antagonist(Ki= 1.4 nM). MedChem Express http://www.medchemexpress.com/risperidone-hydrochloride.html, HY-11018

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

Density: 1.4±0.1 g/cm3
Boiling Point: 572.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.0±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 9.06
ACD/KOC (pH 7.4): 100.33
Polar Surface Area: 62 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 296.8±7.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 1.46E-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):  2.763
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.071E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1983
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5012  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1779
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1620
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 17.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  8.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.0354 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4.424E+006
      Log Koc:  6.646 

 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 = 1.986 (BCF = 96.93)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.467E+012  hours   (2.278E+011 days)
    Half-Life from Model Lake : 5.963E+013  hours   (2.485E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       6.27e-008       0.915        1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.511           3.89e+004    0          
     Persistence Time: 7.56e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form