ChemSpider 2D Image | eliprodil | C20H23ClFNO

eliprodil

  • Molecular FormulaC20H23ClFNO
  • Average mass347.854 Da
  • Monoisotopic mass347.145233 Da
  • ChemSpider ID54708

More details:

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

(±)-a-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-piperidineethanol
(±)-a-(p-Chlorophenyl)-4-(p-fluorobenzyl)-1-piperidineethanol
(±)-α-(p-Chlorophenyl)-4-(p-fluorobenzyl)-1-piperidineethanol
1-(4-Chlorophenyl)-2-[4-(4-fluorobenzyl)-1-piperidinyl]ethanol [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-[4-(4-fluorobenzyl)-1-pipéridinyl]éthanol [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-2-[4-(4-fluorobenzyl)piperidin-1-yl]ethanol
1-(4-CHLOROPHENYL)-2-{4-[(4-FLUOROPHENYL)METHYL]PIPERIDIN-1-YL}ETHAN-1-OL
1-(4-Chlorphenyl)-2-[4-(4-fluorbenzyl)-1-piperidinyl]ethanol [German] [ACD/IUPAC Name]
119431-25-3 [RN]
1-Piperidineethanol, α-(4-chlorophenyl)-4-((4-fluorophenyl)methyl)-, (±)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6900 [DBID]
SL 820715 [DBID]
8IUT8OM421 [DBID]
E2031_SIGMA [DBID]
EU-0100467 [DBID]
F55QD5KNRV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      NMDAR TargetMol T1751

    • Chemical Class:

      A member of the class of piperidines that is piperidine substituted by a 2-(4-chlorophenyl)-2-hydroxyethyl group at position 1 and by a 4-fluorobenzyl group at position 4. ChEBI CHEBI:180651

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0274
      Eliprodil(SL-820715) is a non-competitive NR2B-NMDA receptor antagonist(IC50=1 uM), less potent for NR2A- and NR2C-containing receptors(IC50 MedChem Express http://www.medchemexpress.com/OAC2.html
      Eliprodil(SL-820715) is a non-competitive NR2B-NMDA receptor antagonist(IC50=1 uM), less potent for NR2A- and NR2C-containing receptors(IC50> 100 uM).; IC50 value:; Target: NR2B-NMDA antagonist; Human N-type Ca2+ channel currents were inhibited by ifenprodil and eliprodil with IC50 values of 50 microM and 10 microM respectively whereas P-type Ca2+ channel currents were inhibited reversibly by ifenprodil and eliprodil with approximate IC50 values of 60 microM and 9 microM respectively. MedChem Express HY-12881
      Eliprodil(SL-820715) is a non-competitive NR2B-NMDA receptor antagonist(IC50=1 uM), less potent for NR2A- and NR2C-containing receptors(IC50> 100 uM).;IC50 value:;Target: NR2B-NMDA antagonistHuman N-type Ca2+ channel currents were inhibited by ifenprodil and eliprodil with IC50 values of 50 microM and 10 microM respectively whereas P-type Ca2+ channel currents were inhibited reversibly by ifenprodil and eliprodil with approximate IC50 values of 60 microM and 9 microM respectively. eliprodil (1 microm) produced a moderate reverse rate-dependent prolongation of the action potential duration (7.4+/-1.5, 8.9+/-2.1 and 9.9+/-1.8% at cycle lengths of 300, 1000 and 5000 ms, respectively; n=9). MedChem Express HY-12881
      Glutamate (Ionotropic) Receptors Tocris Bioscience 2195
      Ion Channels Tocris Bioscience 2195
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/NMDA Hello Bio HB0274
      Ligand-gated Ion Channels Tocris Bioscience 2195
      Membrane Tranporter/Ion Channel MedChem Express HY-12881
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-12881
      Neuroscience TargetMol T1751
      NMDA Receptor MedChem Express HY-12881
      Non-competitive and GluN2B subunit selective NMDA receptor antagonist. Binds at the polyamine site. IC<sub>50</sub> values are 1, >100 and >100 &micro;M for GluN2B, GluN2A and GluN2C respectively. Also Inhibits voltage- dependent Ca<sup>2+</sup> channels. Shows neuroprotective actions and potentiates anticonvulsant effects of CGP 37849. Hello Bio HB0274
      Non-competitive NMDA receptor antagonist that acts at the polyamine modulatory site. Selective for NR2B- over NR2A- and NR2C-containing receptors (IC50 values are 1, > 100 and > 100 ?M respectively). Also ?1 ligand (Ki = 0.013 ?M). Antagonizes neuronal voltage-gated Ca2+ channels and selectively inhibits the rapid component of the delayed rectifier K+ current (IKr). Neuroprotective. Tocris Bioscience 2195
      Non-competitive NMDA receptor antagonist that acts at the polyamine modulatory site. Selective for NR2B- over NR2A- and NR2C-containing receptors (IC50 values are 1, > 100 and > 100 ?M respectively). Also ?1 ligand (Ki = 0.013 ?M). Antagonizes neuronal voltage-gated Ca2+ channels and selectively inhibits the rapid component of the delayed rectifier K+ current (IKr). Neuroprotective. Tocris Bioscience 2195
      Non-competitive NMDA receptor antagonist that acts at the polyamine modulatory site. Selective for NR2B- over NR2A- and NR2C-containing receptors (IC50 values are 1, > 100 and > 100 muM respectively). Also sigma1 ligand (Ki = 0.013 muM). Antagonizes neuronal voltage-gated Ca2+ channels and selectively inhibits the rapid component of the delayed rectifier K+ current (IKr). Neuroprotective. Tocris Bioscience 2195
      Non-competitive NR2B-selective NMDA antagonist Tocris Bioscience 2195
      Non-competitive, GluN2B subunit selective NMDA receptor antagonist Hello Bio HB0274
      NR2B-NMDA TargetMol T1751

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 474.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.5±25.9 °C
Index of Refraction: 1.580
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 5.91
ACD/KOC (pH 5.5): 21.95
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 274.74
ACD/KOC (pH 7.4): 1020.48
Polar Surface Area: 23 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 288.5±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  5.094
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.242E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0818
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7750
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  28.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7550 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.907E+004
      Log Koc:  4.898 

 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 = 2.352 (BCF = 224.9)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.971E+007  hours   (3.321E+006 days)
    Half-Life from Model Lake : 8.695E+008  hours   (3.623E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000908        2.16         1000       
   Water     3.28            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.4            3.89e+004    0          
     Persistence Time: 8.75e+003 hr

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