(R)-2-Hydroxy-3-(palmitoyloxy)propyl (2-(trimethylammonio)ethyl) phosphate

Introduction

CAS No. :	17364-16-8	MDL No. :	MFCD00036904
Formula :	C24H50NO7P	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)14CO2CH2CHOHCH2OPO3CH2CH2N(CH3)3	InChI Key :	ASWBNKHCZGQVJV-HSZRJFAPSA-N
M.W :	495.63	Pubchem ID :	460602
Synonyms :	lyso-PPC;1-Palmitoyl-sn-glycero-3-phosphorylcholine	Chemical Name :	(R)-2-Hydroxy-3-(palmitoyloxy)propyl (2-(trimethylammonio)ethyl) phosphate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	24
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.77
TPSA :	114.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.0065 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.82
Solubility :	0.00000755 mg/ml ; 0.0000000152 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.000103 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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