Sodium decanoate

Introduction

CAS No. :	1002-62-6	MDL No. :	MFCD00066453
Formula :	C10H19NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIWQZURFGYXCEO-UHFFFAOYSA-M
M.W :	194.25	Pubchem ID :	4457968
Synonyms :	Decanoic acid sodium;Decanoic Acid (sodium salt);Sodium-n-decanoate;Sodium decanoic acid;Sodium caprinate;Decanoic acid, sodium salt;Caprinic acid sodium salt;Capric acid, sodium salt;Sodium caprate;Decylic Acid;Capric Acid;C10:0	Chemical Name :	Sodium decanoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.01
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) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.82
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.157 mg/ml ; 0.000807 mol/l
Class :	Soluble
Log S (Ali) :	-4.64
Solubility :	0.00447 mg/ml ; 0.000023 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.26 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.78

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

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