1-(4-Butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride

Introduction

CAS No. :	536-43-6	MDL No. :	MFCD00035386
Formula :	C18H28ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNZADIMHVBBPOA-UHFFFAOYSA-N
M.W :	325.87	Pubchem ID :	68304
Synonyms :	Dyclocaine hydrochloride;Dyclonine (hydrochloride);Tanaclone;Dyclothane;Dyclone;Dyclocaine HCl;Dyclonine hydrochloride	Chemical Name :	1-(4-Butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.05
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00497 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.000861 mg/ml ; 0.00000264 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00198 mg/ml ; 0.00000608 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

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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