1-Methyl-4-piperidone

Introduction

CAS No. :	1445-73-4	MDL No. :	MFCD00006191
Formula :	C6H11NO	Boiling Point :	-
Linear Structure Formula :	OC(C2H4)2NCH3	InChI Key :	HUUPVABNAQUEJW-UHFFFAOYSA-N
M.W :	113.16	Pubchem ID :	74049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.85
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	48.8 mg/ml ; 0.431 mol/l
Class :	Very soluble
Log S (Ali) :	0.31
Solubility :	233.0 mg/ml ; 2.06 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	17.0 mg/ml ; 0.151 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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