4-Acetylbutyric acid

Introduction

CAS No. :	3128-06-1	MDL No. :	MFCD00004412
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	CH3COC3H6COOH	InChI Key :	MGTZCLMLSSAXLD-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	18407
Synonyms :	4-Acetylbutyric acid;5-Oxohexanoic acid;NSC-5281	Chemical Name :	4-Acetylbutyric acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.93
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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	78.6 mg/ml ; 0.604 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	49.1 mg/ml ; 0.377 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	22.3 mg/ml ; 0.171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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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