ChemSpider 2D Image | 8-Phenyl-2-(1-piperazinyl)-4H-chromen-4-one | C19H18N2O2

8-Phenyl-2-(1-piperazinyl)-4H-chromen-4-one

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID3833

More details:






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

154447-38-8 [RN]
2-(4-Piperazinyl)-8-phenyl-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 8-phenyl-2-(1-piperazinyl)- [ACD/Index Name]
8-Phenyl-2-(1-piperazinyl)-4H-1-benzopyran-4-one
8-Phenyl-2-(1-piperazinyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-Phenyl-2-(1-piperazinyl)-4H-chromen-4-one [ACD/IUPAC Name]
8-Phényl-2-(1-pipérazinyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-Phenyl-2-(piperazin-1-yl)-4H-chromen-4-one
[154447-38-8]
154447-38-8 (free base)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 303511 [DBID]
ly-303511 [DBID]
LY303511 [DBID]
LY-303511;LY303511 [DBID]
LY-303511|LY303511 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      mTOR inhibitor TargetMol T2434
    • Bio Activity:

      Enzymes Tocris Bioscience 2418
      Kinases Tocris Bioscience 2418
      LY303511, an inactive analogue of LY294002, is a mTOR inhibitor that did not inhibit PI3-K.; IC50 Value:; Target: mTOR; in vitro: 100 ?M LY303511 significantly reduced the fraction of cells in S phase. MedChem Express HY-15643
      mTOR MedChem Express HY-15643
      mTOR TargetMol T2434
      Negative control compound for LY 294002 PI 3-kinase inhibitory activity. Blocks voltage-gated potassium (Kv) channels (IC50 = 64.6 muM) and inhibits IL-1beta-stimulated NF-kappaB activation, attenuating MCP-1 expression. Antiproliferative. Also inhibits the BET bromodomain proteins BRD2, BRD3 and BRD4. Active Analog also available. Tocris Bioscience 2418
      Negative control compound with respect to LY 294002 (Cat. No. 1130) PI 3-kinase inhibitory activity. Blocks voltage-gated potassium (Kv) channels (IC50 = 64.6 ?M) and inhibits IL-1?-stimulated NF-?B a ctivation, attenuating MCP-1 expression. Antiproliferative. Also inhibits the BET bromodomain proteins BRD2, BRD3 and BRD4. Tocris Bioscience 2418
      Negative control compound with respect to LY 294002 (Cat. No. 1130) PI 3-kinase inhibitory activity. Blocks voltage-gated potassium (Kv) channels (IC50 = 64.6 ?M) and inhibits IL-1?-stimulated NF-?B activation, attenuating MCP-1 expression. Antiproliferative. Also inhibits the BET bromodomain proteins BRD2, BRD3 and BRD4. Tocris Bioscience 2418
      Negative control compound with respect to LY 294002 (Cat. No. 1130) PI 3-kinase inhibitory activity. Blocks voltage-gated potassium (Kv) channels (IC50 = 64.6 muM) and inhibits IL-1beta-stimulated NF-kappaB activation, attenuating MCP-1 expression. Antiproliferative. Also inhibits the BET bromodomain proteins BRD2, BRD3 and BRD4. Tocris Bioscience 2418
      Negative control of LY 294002 (Cat. No. 1130) Tocris Bioscience 2418
      PI 3-Kinase Tocris Bioscience 2418
      PI3K/Akt/mTOR MedChem Express HY-15643
      PI3K/Akt/mTOR ; MedChem Express HY-15643
      PI3K/Akt/mTOR Signaling TargetMol T2434

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.8±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.86
Polar Surface Area: 42 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 247.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  1694
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1700.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.521E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8171
   Biowin2 (Non-Linear Model)     :   0.7576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2332  (months      )
   Biowin4 (Primary Survey Model) :   3.2208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2130
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3742
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  4.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3767 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.362E+004
      Log Koc:  4.134 

 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 = 0.111 (BCF = 1.291)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.064E+009  hours   (2.527E+008 days)
    Half-Life from Model Lake : 6.615E+010  hours   (2.756E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.12e-005       1.19         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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