1-(3-(3-(4-Chlorophenyl)propoxy)propyl)piperidine

Introduction

CAS No. :	362665-56-3	MDL No. :	MFCD18782650
Formula :	C17H26ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNACHAUCXXVJSP-UHFFFAOYSA-N
M.W :	295.85	Pubchem ID :	9948102
Synonyms :	Tiprolisant	Chemical Name :	1-(3-(3-(4-Chlorophenyl)propoxy)propyl)piperidine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.27
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0262 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0173 mg/ml ; 0.0000584 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000374 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.21

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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