1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine hydrochloride

Introduction

CAS No. :	14984-68-0	MDL No. :	MFCD00079012
Formula :	C20H25Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNPLRYRWJLTVAE-UHFFFAOYSA-N
M.W :	366.32	Pubchem ID :	161104
Synonyms :	HT-11 hydrochloride	Chemical Name :	1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)piperidine hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.3
TPSA :	12.47 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 :	Yes
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.58
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	4.18
Log Po/w (SILICOS-IT) :	5.06
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.6
Solubility :	0.000919 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000913 mg/ml ; 0.00000249 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000547 mg/ml ; 0.000000149 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

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

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