4,6-Dioxoheptanoic acid

Introduction

CAS No. :	51568-18-4	MDL No. :	MFCD00002797
Formula :	C7H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYEPBHZLDUPIOD-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	5312
Synonyms :	Succinylacetone;NSC 174804

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.93
TPSA :	71.44 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	156.0 mg/ml ; 0.988 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	88.4 mg/ml ; 0.559 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	28.8 mg/ml ; 0.182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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