8-Oxooctanoic acid

Introduction

CAS No. :	929-48-6	MDL No. :	MFCD20638239
Formula :	C8H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEXYJHLCLUYOFA-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	70246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.54
TPSA :	54.37 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	17.5 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.31 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.81 mg/ml ; 0.0241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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