1-(4-Methylenepiperidin-1-yl)ethanone

Introduction

CAS No. :	308087-58-3	MDL No. :	MFCD00831797
Formula :	C8H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCRVAOXFSUATBN-UHFFFAOYSA-N
M.W :	139.19	Pubchem ID :	2794962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.99
TPSA :	20.31 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	15.8 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	45.4 mg/ml ; 0.326 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	6.99 mg/ml ; 0.0502 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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

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