2-(4-Oxopiperidin-1-yl)acetic acid

Introduction

CAS No. :	218772-96-4	MDL No. :	MFCD04115027
Formula :	C7H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBUSEZWKXFKLCT-UHFFFAOYSA-N
M.W :	157.17	Pubchem ID :	6496939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.43
TPSA :	57.61 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) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-2.97
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	-0.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.19
Solubility :	2430.0 mg/ml ; 15.4 mol/l
Class :	Highly soluble
Log S (Ali) :	2.32
Solubility :	32900.0 mg/ml ; 209.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	86.8 mg/ml ; 0.552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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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