4-Oxopentanoic acid

Introduction

CAS No. :	123-76-2	MDL No. :	MFCD00002796
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	CH3COC2H4COOH	InChI Key :	JOOXCMJARBKPKM-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	11579
Synonyms :	4-Oxovaleric acid;NSC 3716	Chemical Name :	4-Oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.12
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	103.0 mg/ml ; 0.885 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	75.9 mg/ml ; 0.654 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	52.5 mg/ml ; 0.452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P501	UN#:	N/A
Hazard Statements:	H302-H317-H318	Packing Group:	N/A
GHS Pictogram:

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