6-(3-(Piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	769920-49-2	MDL No. :	MFCD31715275
Formula :	C17H26N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPRSNEKBYDXJTE-UHFFFAOYSA-N
M.W :	274.40	Pubchem ID :	9974962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.18
TPSA :	24.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0622 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0537 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00303 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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