1-Benzyl-3-methylpiperidin-4-one

Introduction

CAS No. :	34737-89-8	MDL No. :	MFCD00044806
Formula :	C13H17NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVQAJYCAXPHYNV-UHFFFAOYSA-N
M.W :	203.28	Pubchem ID :	560965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.15
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.836 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	3.04 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0538 mg/ml ; 0.000265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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