2-(Piperazin-1-yl)quinoline

Introduction

CAS No. :	4774-24-7	MDL No. :
Formula :	C13H15N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRXDAJYKGWNHTQ-UHFFFAOYSA-N
M.W :	213.28	Pubchem ID :	5011
Synonyms :		Chemical Name :	2-(Piperazin-1-yl)quinoline

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.1
TPSA :	28.16 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.305 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.17 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0133 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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