2-(2,6-Dioxopiperidin-4-yl)acetic acid

Introduction

CAS No. :	6258-28-2	MDL No. :	MFCD05863892
Formula :	C7H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MLOIZNBOQITCOX-UHFFFAOYSA-N
M.W :	171.15	Pubchem ID :	234331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.54
TPSA :	83.47 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) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-1.28
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.04
Solubility :	186.0 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (Ali) :	0.02
Solubility :	181.0 mg/ml ; 1.06 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	39.2 mg/ml ; 0.229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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

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