1-Benzyl-4-methylpiperidin-3-one hydrochloride

Introduction

CAS No. :	1303968-15-1	MDL No. :	MFCD18914352
Formula :	C13H18ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZBKCGGUKLHTJJ-UHFFFAOYSA-N
M.W :	239.74	Pubchem ID :	53407171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	72.11
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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0983 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.177 mg/ml ; 0.000737 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0635 mg/ml ; 0.000265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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