2-Oxopiperidine-4-carboxylic acid

Introduction

CAS No. :	24537-50-6	MDL No. :	MFCD13659408
Formula :	C6H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKZYLQVOHBJVPC-UHFFFAOYSA-N
M.W :	143.14	Pubchem ID :	55286080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.53
TPSA :	66.4 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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	109.0 mg/ml ; 0.759 mol/l
Class :	Very soluble
Log S (Ali) :	-0.05
Solubility :	127.0 mg/ml ; 0.885 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	67.4 mg/ml ; 0.471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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