2-Methyl-4-(piperazin-1-yl)quinoline

Introduction

CAS No. :	82241-22-3	MDL No. :	MFCD01935745
Formula :	C14H17N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XYBLCORUTWKJOI-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	702318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.07
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 :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.192 mg/ml ; 0.000844 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.656 mg/ml ; 0.00289 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00582 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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