(R,Z)-2-Hydroxy-3-(oleoyloxy)propyl (2-(trimethylammonio)ethyl) phosphate

Introduction

CAS No. :	19420-56-5	MDL No. :	MFCD00133435
Formula :	C26H52NO7P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAMUFBLWGFFICM-PTGWMXDISA-N
M.W :	521.67	Pubchem ID :	16081932
Synonyms :	1-Oleoyl-sn-glycero-3-phosphocholine;Lysooleoylphosphatidylcholine;1-Oleoyl-2-hydroxy-sn-glycero-3-Phosphocholine	Chemical Name :	(R,Z)-2-hydroxy-3-(oleoyloxy)propyl (2-(trimethylammonio)ethyl) phosphate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	25
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.91
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	5.79
Log Po/w (WLOGP) :	6.21
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00442 mg/ml ; 0.00000847 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.97
Solubility :	0.00000555 mg/ml ; 0.0000000106 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000945 mg/ml ; 0.000000181 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.67

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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