ChemSpider 2D Image | ML204 | C15H18N2

ML204

  • Molecular FormulaC15H18N2
  • Average mass226.317 Da
  • Monoisotopic mass226.147003 Da
  • ChemSpider ID200965

More details:

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

4-Methyl-2-(1-piperidinyl)chinolin [German] [ACD/IUPAC Name]
4-Méthyl-2-(1-pipéridinyl)quinoléine [French] [ACD/IUPAC Name]
4-methyl-2-(1-piperidinyl)-quinoline
4-Methyl-2-(1-piperidinyl)quinoline [ACD/IUPAC Name]
4-methyl-2-(piperidin-1-yl)quinoline
5465-86-1 [RN]
MFCD00817920
ML204
ML-204
Quinoline, 4-methyl-2-(1-piperidinyl)- [ACD/Index Name]
More...

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

CCRIS 4693 [DBID]
NSC25850 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      TRP/TRPV Channel inhibitor TargetMol T2298

    • Bio Activity:

      Blocker of TRPC4 channels (IC50 values are 0.96 and 2.6 ?M in fluorescent and electrophysiological assays, respectively). Exhibits 19-fold selectivity against TRPC6 and 9-fold selectivity against TRPC 5; displays no significant activity at TRPV1, TRPV3, TRPA1 and TRPM8 channels at concentrations up to 22 ?M. Tocris Bioscience 4732
      Blocker of TRPC4 channels (IC50 values are 0.96 and 2.6 ?M in fluorescent and electrophysiological assays, respectively). Exhibits 19-fold selectivity against TRPC6 and 9-fold selectivity against TRPC5; displays no significant activity at TRPV1, TRPV3, TRPA1 and TRPM8 channels at concentrations up to 22 ?M. Tocris Bioscience 4732
      Blocker of TRPC4 channels (IC50 values are 0.96 and 2.6 muM in fluorescent and electrophysiological assays, respectively). Exhibits 19-fold selectivity against TRPC6 and 9-fold selectivity against TRPC5; displays no significant activity at TRPV1, TRPV3, TRPA1 and TRPM8 channels at concentrations up to 22 muM. Tocris Bioscience 4732
      Ion Channels Tocris Bioscience 4732
      Membrane Tranporter/Ion Channel MedChem Express HY-12949
      Membrane Tranporter/Ion Channel; MedChem Express HY-12949
      Membrane Transporter/Ion Channel TargetMol T2298
      ML204 is a novel potent antagonist that selectively modulates native TRPC4/C5 ion channels.; IC50 value:; Target: TRPC4/C5 inhibitor; ML204 inhibited TRPC4?-mediated intracellular Ca(2+) rise with an IC(50) value of 0.96 ?m and exhibited 19-fold selectivity against muscarinic receptor-coupled TRPC6 channel activation. MedChem Express HY-12949
      Selective TRPC4 blocker Tocris Bioscience 4732
      Transient Receptor Potential Channels Tocris Bioscience 4732
      TRP Channel MedChem Express HY-12949
      TRPC Tocris Bioscience 4732
      TRPC4/C5 TargetMol T2298

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

Density: 1.1±0.1 g/cm3
Boiling Point: 404.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.4±25.4 °C
Index of Refraction: 1.617
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 73.51
ACD/KOC (pH 5.5): 419.89
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 530.57
ACD/KOC (pH 7.4): 3030.70
Polar Surface Area: 16 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 205.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  2.206
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  976.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4892
   Biowin2 (Non-Linear Model)     :   0.1358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1352
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6878
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 11.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.7432 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.477E+004
      Log Koc:  4.811 

 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 = 3.050 (BCF = 1123)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.047E+004  hours   (2936 days)
    Half-Life from Model Lake : 7.688E+005  hours   (3.203E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0266          1.14         1000       
   Water     11.4            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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