4-Methylpiperidin-2-one

Introduction

CAS No. :	4720-64-3	MDL No. :	MFCD13178698
Formula :	C6H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTSGHGGLRADEFP-UHFFFAOYSA-N
M.W :	113.16	Pubchem ID :	14146878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.76
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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	18.2 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	29.9 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	5.58 mg/ml ; 0.0493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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