ChemSpider 2D Image | Miltefosine | C21H46NO4P

Miltefosine

  • Molecular FormulaC21H46NO4P
  • Average mass407.568 Da
  • Monoisotopic mass407.316437 Da
  • ChemSpider ID3473

More details:



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

2-[[(Hexadecyloxy)hydroxyphosphinyl]oxy]-N,N,N-trimethylethanaminium Inner Salt
53EY29W7EC
58066-85-6 [RN]
6362
Ethanaminium, 2-[[(hexadecyloxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Hexadecyl 2-(N,N,N-trimethylamino)ethyl phosphate
Hexadecyl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
Hexadecyl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
hexadecylphosphocholine [Wiki]
HPC [VAN] [Formula]
More...

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

AIDS130571 [DBID]
AIDS-130571 [DBID]
BRN 3690495 [DBID]
D 18506 [DBID]
D02494 [DBID]
D-18506 [DBID]
NSC605583 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth M-7200
      GHS06; GHS08 Biosynth M-7200
      H301; H334 Biosynth M-7200
      L01XX09 Wikidata Q411787
      P261; P301+P310; P342+P311 Biosynth M-7200
    • Target Organs:

      Akt inhibitor; PI3K inhibitor; PKC inhibitor TargetMol T0033
    • Chemical Class:

      A phospholipid that is the hexadecyl monoester of phosphocholine. ChEBI CHEBI:75283
    • Drug Status:

      INN, BAN Microsource [01505329]
    • Compound Source:

      synthetic Microsource [01505329]
    • Bio Activity:

      Akt, PI3K, PKC TargetMol T0033
      Anti-infection MedChem Express HY-13685
      Anti-infection; MedChem Express HY-13685
      Antiparasitic MedChem Express HY-13685
      Miltefosine is an alkylphosphocholine drug. MedChem Express
      Miltefosine is an alkylphosphocholine drug.; Target: Antiparasitic; Miltefosine is an alkylphosphocholine drug with demonstrated activity against various parasite species and cancer cells as well as some pathogenic bacteria and fungi. MedChem Express HY-13685
      Miltefosine is an alkylphosphocholine drug.;Target: AntiparasiticMiltefosine is an alkylphosphocholine drug with demonstrated activity against various parasite species and cancer cells as well as some pathogenic bacteria and fungi. The pharmacokinetics of miltefosine are mainly characterized by its long residence time in the body, resulting in extensive drug accumulation during treatment and long elimination half-lives [1]. Miltefosine proved to have in vitro ovicidal, schistolarvicidal and lethal activity on adult worms of both Schistosoma species and has considerable molluscicidal activity on their snail hosts [2]. Milt reduces replication of HIV-1 in cocultures of human dendritic cells (DCs) and CD4(+) T cells [3]. MedChem Express HY-13685
      PI3K/Akt/mTOR Signaling TargetMol T0033

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: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 103.85
ACD/KOC (pH 5.5): 1430.45
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 103.85
ACD/KOC (pH 7.4): 1430.51
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) =  3.44

 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):  3.153
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020994 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 :   4.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -15.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6615
   Biowin2 (Non-Linear Model)     :   0.2790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3290
   Biowin6 (MITI Non-Linear Model):   0.1631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2042
 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  ): 19.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  4.03E+006 
   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 =  81.4058 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 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    :  5.179E+005
      Log Koc:  5.714 

 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: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.879E+014  hours   (1.2E+013 days)
    Half-Life from Model Lake : 3.141E+015  hours   (1.309E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       3.5e-008        3.15         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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