143-19-1 Sodium oleate

Introduction

CAS No. :	143-19-1	MDL No. :	MFCD00004438
Formula :	C18H33NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCKXLBQYZLBQEK-KVVVOXFISA-M
M.W :	304.44	Pubchem ID :	23665730
Synonyms :	Oleic acid sodium;9-cis-Octadecenoic acid sodium;cis-9-Octadecenoic Acid;9Z-Octadecenoic Acid;C18:1(9Z);Oleic Acid (sodium salt);Oleic acid sodium salt;9Z-Octadecenoic acid sodium	Chemical Name :	Sodium oleate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.0
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.37
Log Po/w (XLOGP3) :	7.64
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	5.95
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.000857 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.32
Solubility :	0.00000145 mg/ml ; 0.0000000048 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00123 mg/ml ; 0.00000404 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.12

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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