ChemSpider 2D Image | Perifosine | C25H52NO4P

Perifosine

  • Molecular FormulaC25H52NO4P
  • Average mass461.658 Da
  • Monoisotopic mass461.363403 Da
  • ChemSpider ID130628

More details:



Featured data source



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

1,1-Dimethyl-4-piperidiniumyl octadecyl phosphate [ACD/IUPAC Name]
1,1-Dimethyl-4-piperidiniumyl-octadecylphosphat [German] [ACD/IUPAC Name]
1,1-Dimethylpiperidinium-4-yl octadecyl phosphate
1,1-Dimethylpiperidinium-4-yl-octadecylphosphat
4-[[Hydroxy(octadecyloxy)phosphinyl]oxy]-1,1-dimethylpiperidinium Inner Salt
perifosina [Spanish] [INN]
Perifosine [INN]
périfosine [French] [INN]
perifosinum [Latin] [INN]
Phosphate de 1,1-diméthyl-4-pipéridiniumyle et d'octadécyle [French] [ACD/IUPAC Name]
More...

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

D 21266 [DBID]
D-21266 [DBID]
KRX-0401 [DBID]
NSC 639966 [DBID]
NSC639966 [DBID]
NSC-639966 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Solid Novochemy [NC-28630]
    • Safety:

      20/21/22 Novochemy [NC-28630]
      20/21/36/37/39 Novochemy [NC-28630]
      5 Axon Medchem 1663
      GHS07; GHS09 Novochemy [NC-28630]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1663
      H304; H332 Novochemy [NC-28630]
      IRRITANT Matrix Scientific 090509
      no pictogram Axon Medchem 1663
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1663
      P332+P313; P305+P351+P338 Novochemy [NC-28630]
      R22 Novochemy [NC-28630]
      Warning Novochemy [NC-28630]
      Warning Axon Medchem 1663
    • Target Organs:

      Akt inhibitor TargetMol T2492
    • Bio Activity:

      Akt MedChem Express HY-50909
      Akt TargetMol T2492
      Perifosine (KRX-0401; D-21266; NSC 639966) is a novel Akt inhibitor with IC50 of 4.7 ?M, targets pleckstrin homology domain of Akt.; IC50 value: ; Target: Akt ; in vitro: Perifosine develops anti-proliferative properties with IC50 of 0.6-8.9 ?M in immortalized keratinocytes (HaCaT), and head and neck squamous carcinoma cells [1]. MedChem Express HY-50909
      PI3K/Akt/mTOR MedChem Express HY-50909
      PI3K/Akt/mTOR ; MedChem Express HY-50909
      PI3K/Akt/mTOR Signaling TargetMol T2492
      PKB/Akt inhibitor; accumulates in and reorganizes lipid rafts disrupting Akt signaling. Also inhibits MAPK pathway and induces autophagy. Induces apoptosis in leukemia cell lines. Decreases Kv2.1 current amplitude by modulating its inactivation gating. Antitumor. Orally bioavailable. Tocris Bioscience 6087
      PKB/Akt inhibitor; also modulates Kv2.1 current Tocris Bioscience 6087

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 790.51
ACD/KOC (pH 5.5): 6115.62
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 790.55
ACD/KOC (pH 7.4): 6115.97
Polar Surface Area: 68 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  0.04366
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0064e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -15.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6357
   Biowin2 (Non-Linear Model)     :   0.1522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2591
   Biowin6 (MITI Non-Linear Model):   0.0832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1568
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.73E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0944 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.596E+006
      Log Koc:  6.819 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+014  hours   (9.337E+012 days)
    Half-Life from Model Lake : 2.445E+015  hours   (1.019E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       3.62e-008       1.93         1000       
   Water     7.05            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  25.2            8.1e+003     0          
     Persistence Time: 2.43e+003 hr




                    

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