Sodium n-Octanoate

Introduction

CAS No. :	1984-06-1	MDL No. :	MFCD00058511
Formula :	C8H15NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYKRNSHANADUFY-UHFFFAOYSA-M
M.W :	166.19	Pubchem ID :	23664772
Synonyms :	Octanoate sodium

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.4
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.41
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.668 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0459 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.49 mg/ml ; 0.00899 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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