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Hexadecyl (2-(trimethylammonio)ethyl) phosphate

Hexadecyl (2-(trimethylammonio)ethyl) phosphate

CAS No. :58066-85-6MDL No. :MFCD00133396Formula :C21H46NO4PBoiling Point :-Linear Structure Formula :-InChI Key :PQLXHQM

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CAS No. :58066-85-6 Brand :Qitai
Formula :C21H46NO4P M.W :407.57

Introduction

CAS No. :58066-85-6 MDL No. :MFCD00133396
Formula : C21H46NO4P Boiling Point : -
Linear Structure Formula :- InChI Key :PQLXHQMOHUQAKB-UHFFFAOYSA-N
M.W : 407.57 Pubchem ID :3599
Synonyms :
HePC;Hexadecyl phosphocholine;Miltefosinum;Miltefosina;Miltefosin;Choline Phosphate Hexadecyl Ester Hydroxide Inner Salt;Miltex;mpavido;Miltefosin CHePCHexadecylphosphocholineHDPCHexadecylphosphorylcholineMiltefosinum;NSC 605583;HPC
Chemical Name :Hexadecyl (2-(trimethylammonio)ethyl) phosphate

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 20
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 115.9
TPSA : 68.4 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.26
Log Po/w (XLOGP3) : 6.79
Log Po/w (WLOGP) : 6.75
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 5.45
Consensus Log Po/w : 3.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00193 mg/ml ; 0.00000474 mol/l
Class : Moderately soluble
Log S (Ali) : -8.03
Solubility : 0.00000377 mg/ml ; 0.0000000093 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.2
Solubility : 0.0000255 mg/ml ; 0.0000000625 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.67
Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P285-P301+P310-P304+P341-P330-P342+P311-P405-P501 UN#:2811
Hazard Statements:H301-H334 Packing Group:Ⅲ
GHS Pictogram:

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