Pimavanserin C25H34FN3O2 structure

C25H34FN3O2 structure
Molecular Formula C25H34FN3O2
Average mass 427.555 Da
Density 1.1±0.1 g/cm3
Boiling Point 604.2±55.0 °C at 760 mmHg
Flash Point 319.2±31.5 °C
Molar Refractivity 123.0±0.4 cm3
Polarizability 48.7±0.5 10-24cm3
Surface Tension 47.7±5.0 dyne/cm
Molar Volume 371.8±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      5-HT Receptor agonist TargetMol T2076
    • Bio Activity:

      5-HT Receptor MedChem Express HY-14557
      5-HT2A TargetMol T2076
      GPCR/G protein MedChem Express HY-14557
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14557
      Neuroscience TargetMol T2076
      Pimavanserin(ACP-103) is a potent and selective 5-HT2A receptor inverse agonist with mean pIC50 of with 8.7 in the cell-based functional assay. MedChem Express
      Pimavanserin(ACP-103) is a potent and selective 5-HT2A receptor inverse agonist with mean pIC50 of with 8.7 in the cell-based functional assay.; IC50 value: 8.7 pIC50 [1]; Target: 5-HT2A agonist; in vitro: ACP-103 competitively antagonized the binding of [(3)H]ketanserin to heterologously expressed human 5-HT(2A) receptors with a mean pK(i) of 9.3 in membranes and 9.70 in whole cells. MedChem Express HY-14557
      Pimavanserin(ACP-103) is a potent and selective 5-HT2A receptor inverse agonist with mean pIC50 of with 8.7 in the cell-based functional assay.;IC50 value: 8.7 pIC50 [1];Target: 5-HT2A agonist;In vitro: ACP-103 competitively antagonized the binding of [(3)H]ketanserin to heterologously expressed human 5-HT(2A) receptors with a mean pK(i) of 9.3 in membranes and 9.70 in whole cells. ACP-103 displayed potent inverse agonist activity in the cell-based functional assay receptor selection and amplification technology (R-SAT), with a mean pIC(50) of 8.7. ACP-103 demonstrated lesser affinity (mean pK(i) of 8.80 in membranes and 8.00 in whole cells, as determined by radioligand binding) and potency as an inverse agonist (mean pIC(50) 7.1 in R-SAT) at human 5-HT(2C) receptors, and lacked affinity and functional activity at 5-HT(2B) receptors, dopamine D(2) receptors, and other human monoaminergic receptors [1].;In vivo: ACP-103 attenuated head-twitch behavior (3 mg/kg p.o.), and prepulse i MedChem Express HY-14557

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.2±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 8.01
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 67.23
ACD/KOC (pH 7.4): 368.28
Polar Surface Area: 45 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 371.8±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) = 5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 537.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 230.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method)
 Subcooled liquid VP: 3E-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): 0.07805
 log Kow used: 5.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.76094 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Neutral Organics
 Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.08E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.348E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.18 (KowWin est)
 Log Kaw used: -13.070 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.250
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3393
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5344 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.0334 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3864
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6580
 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): 4E-007 Pa (3E-009 mm Hg)
 Log Koa (Koawin est ): 18.250
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5 
 Octanol/air (Koa) model: 4.37E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.996 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 156.4581 E-12 cm3/molecule-sec
 Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.820 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.724E+006
 Log Koc: 6.236 

 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 = 3.287 (BCF = 1936)
 log Kow used: 5.18 (estimated)

 Volatilization from Water:
 Henry LC: 2.08E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.82E+011 hours (2.425E+010 days)
 Half-Life from Model Lake : 6.35E+012 hours (2.646E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 82.65 percent
 Total biodegradation: 0.71 percent
 Total sludge adsorption: 81.94 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 1.28e-006 1.64 1000 
 Water 2.58 4.32e+003 1000 
 Soil 78.9 8.64e+003 1000 
 Sediment 18.5 3.89e+004 0 
 Persistence Time: 9.98e+003 hr




 

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