1-Aminopiperidin-2-one hydrochloride

Introduction

CAS No. :	31967-08-5	MDL No. :	MFCD26383915
Formula :	C5H11ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTOLAFFWSGITBE-UHFFFAOYSA-N
M.W :	150.61	Pubchem ID :	66839493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.72
TPSA :	46.33 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	19.0 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	27.9 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	126.0 mg/ml ; 0.838 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

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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