Sodium stearate

Introduction

CAS No. :	822-16-2	MDL No. :	MFCD00036404
Formula :	C18H35NaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RYYKJJJTJZKILX-UHFFFAOYSA-M
M.W :	306.46	Pubchem ID :	2724691
Synonyms :		Chemical Name :	Sodium stearate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.47
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) :	-2.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.54
Log Po/w (XLOGP3) :	8.23
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	6.13
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000414 mg/ml ; 0.00000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.93
Solubility :	0.000000357 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000236 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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