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Home Page Flashcards Idalopirdine C20H19F5N2O structure - Flashcards

Idalopirdine C20H19F5N2O structure – Flashcards

Flashcard maker : James Hopper

C20H19F5N2O structure
Molecular Formula C20H19F5N2O
Average mass 398.370 Da
Density 1.3±0.1 g/cm3
Boiling Point 500.9±50.0 °C at 760 mmHg
Flash Point 256.7±30.1 °C
Molar Refractivity 97.3±0.3 cm3
Polarizability 38.6±0.5 10-24cm3
Surface Tension 39.2±3.0 dyne/cm
Molar Volume 304.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-14338
      25°C: DMSO MedChem Express HY-14338
  • Miscellaneous

    • Bio Activity:

      5-HT Receptor MedChem Express HY-14338
      GPCR/G protein MedChem Express HY-14338
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14338
      Lu AE58054 is an in-vitro potency and selectivity, in-vivo binding affinity and effect of the 5-HT(6)R antagonist with a Ki value of 0.83 nM. MedChem Express
      Lu AE58054 is an in-vitro potency and selectivity, in-vivo binding affinity and effect of the 5-HT(6)R antagonist with a Ki value of 0.83 nM.; IC50 Value: 0.83 nm[1]; Target: 5-HT(6)R; in vitro: Lu AE58054 displayed high affinity to the human 5-HT(6) receptor (5-HT(6)R) with a Ki of 0.83 nm. MedChem Express HY-14338
      Lu AE58054 is an in-vitro potency and selectivity, in-vivo binding affinity and effect of the 5-HT(6)R antagonist with a Ki value of 0.83 nM.;IC50 Value: 0.83 nm[1];Target: 5-HT(6)R;In vitro: Lu AE58054 displayed high affinity to the human 5-HT(6) receptor (5-HT(6)R) with a Ki of 0.83 nm. In a 5-HT(6) GTPgammaS efficacy assay Lu AE58054 showed no agonist activity, but demonstrated potent inhibition of 5-HT-mediated activation. Besides medium affinity to adrenergic alpha(1A)- and alpha(1B)-adrenoreceptors, Lu AE58054 demonstrated >50-fold selectivity for more than 70 targets examined[1].;In vivo: Orally administered Lu AE58054 potently inhibited striatal in-vivo binding of the 5-HT(6) antagonist radioligand [(3)H]Lu AE60157, with an ED(50) of 2.7 mg/kg. Steady-state modelling of an acute pharmacokinetic/5-HT(6)R occupancy time-course experiment indicated a plasma EC(50) value of 20 ng/ml. Administration of Lu AE58054 in a dose range (5-20 mg/kg p.o.) leading to above 65% striatal 5 MedChem Express HY-14338

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.7±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 27.91
ACD/KOC (pH 7.4): 118.55
Polar Surface Area: 37 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 304.2±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) = 4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 440.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 175.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.37E-008 (Modified Grain method)
 Subcooled liquid VP: 8.65E-007 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): 1.762
 log Kow used: 4.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.036785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.51E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.99 (KowWin est)
 Log Kaw used: -8.734 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.724
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0956
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5912 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.1849 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0875
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1493
 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): 0.000115 Pa (8.65E-007 mm Hg)
 Log Koa (Koawin est ): 13.724
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.026 
 Octanol/air (Koa) model: 13 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.484 
 Mackay model : 0.675 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 248.2853 E-12 cm3/molecule-sec
 Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.517 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.75E+006
 Log Koc: 6.829 

 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 = 3.139 (BCF = 1378)
 log Kow used: 4.99 (estimated)

 Volatilization from Water:
 Henry LC: 4.51E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.591E+007 hours (1.08E+006 days)
 Half-Life from Model Lake : 2.827E+008 hours (1.178E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 77.38 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 76.71 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 0.000143 1.03 1000 
 Water 2.94 4.32e+003 1000 
 Soil 83.1 8.64e+003 1000 
 Sediment 14 3.89e+004 0 
 Persistence Time: 9.34e+003 hr

Click to predict properties on the Chemicalize site

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