2-Methylpiperidin-4-one hydrochloride

Introduction

CAS No. :	13729-77-6	MDL No. :	MFCD08669336
Formula :	C6H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACXLFVKOKDSUOU-UHFFFAOYSA-N
M.W :	149.62	Pubchem ID :	46907975
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.72
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	12.7 mg/ml ; 0.0851 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	32.7 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	7.38 mg/ml ; 0.0493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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