Sodium (R,Z)-2-hydroxy-3-(oleoyloxy)propyl hydrogenphosphate

Introduction

CAS No. :	325465-93-8	MDL No. :	MFCD00133427
Formula :	C21H40NaO7P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGRLSUFHELJJAB-JGSYTFBMSA-M
M.W :	458.50	Pubchem ID :	44159357
Synonyms :	1-Oleoyl-sn-glycero-3-phosphate sodium;1-Oleoyl-LPA sodium;Oleoyl-sn-3-glycerophosphate;1-Oleoyl Lysophosphatidic Acid (sodium salt)	Chemical Name :	Sodium (R,Z)-2-hydroxy-3-(oleoyloxy)propyl hydrogenphosphate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	21
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.57
TPSA :	125.93 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-16.66
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	5.48
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0123 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.59
Solubility :	0.0000117 mg/ml ; 0.0000000256 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.0147 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P280-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H315-H317-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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