Piperidin-2-one

Introduction

CAS No. :	675-20-7	MDL No. :	MFCD00006037
Formula :	C5H9NO	Boiling Point :	-
Linear Structure Formula :	HNCH2CH2CH2CH2CO	InChI Key :	XUWHAWMETYGRKB-UHFFFAOYSA-N
M.W :	99.13	Pubchem ID :	12665
Synonyms :		Chemical Name :	Piperidin-2-one

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.95
TPSA :	29.1 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	67.8 mg/ml ; 0.684 mol/l
Class :	Very soluble
Log S (Ali) :	0.32
Solubility :	205.0 mg/ml ; 2.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	7.38 mg/ml ; 0.0745 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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