3-Aminopiperidin-2-one

Introduction

CAS No. :	1892-22-4	MDL No. :	MFCD09028970
Formula :	C5H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCCMTCQQDULIFE-UHFFFAOYSA-N
M.W :	114.15	Pubchem ID :	5200225
Synonyms :	Cyclo-ornithine	Chemical Name :	3-Aminopiperidin-2-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.66
TPSA :	55.12 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-1.16
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	-0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	111.0 mg/ml ; 0.972 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	170.0 mg/ml ; 1.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	31.3 mg/ml ; 0.274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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