2-((4-Chlorophenyl)(piperidin-4-yloxy)methyl)pyridine

Introduction

CAS No. :	122368-54-1	MDL No. :	MFCD13184723
Formula :	C17H19ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTZYADIPHOGUDN-UHFFFAOYSA-N
M.W :	302.80	Pubchem ID :	11141197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.42
TPSA :	34.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0526 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.129 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000217 mg/ml ; 0.000000718 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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

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