2-Methyl-3-(piperidin-1-yl)-1-(p-tolyl)propan-1-one hydrochloride

Introduction

CAS No. :	3644-61-9	MDL No. :	MFCD00058211
Formula :	C16H24ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBUVYROEHQQAKL-UHFFFAOYSA-N
M.W :	281.82	Pubchem ID :	92965
Synonyms :	Tolperisone (hydrochloride);N-553;Tolperisone hydrochloride	Chemical Name :	2-Methyl-3-(piperidin-1-yl)-1-(p-tolyl)propan-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.91
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0123 mg/ml ; 0.0000436 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.6
Solubility :	0.00715 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.014 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H319-H332	Packing Group:	N/A
GHS Pictogram:

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