n-Octanoic Acid

Introduction

CAS No. :	124-07-2	MDL No. :	MFCD00004429
Formula :	C8H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWZKQHOCKIZLMA-UHFFFAOYSA-N
M.W :	144.21	Pubchem ID :	379
Synonyms :	Caprylic acid;C8:0 Fatty acid;Octylic acid;Octoic acid;Octic acid;Caprylsaeure	Chemical Name :	n-Octanoic Acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.34
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.793 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0457 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.3 mg/ml ; 0.00899 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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