3-Methylenepiperidin-2-one

Introduction

CAS No. :	68074-14-6	MDL No. :	MFCD13176083
Formula :	C6H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFXHSJFUZPNEME-UHFFFAOYSA-N
M.W :	111.14	Pubchem ID :	11182589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.28
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	15.2 mg/ml ; 0.137 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	21.6 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.26 mg/ml ; 0.0293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

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