2-Chloro-3-(4-methylpiperazin-1-yl)quinoxaline

Introduction

CAS No. :	155584-74-0	MDL No. :	MFCD01127814
Formula :	C13H15ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFXVTQDGTKEXHF-UHFFFAOYSA-N
M.W :	262.74	Pubchem ID :	24278976
Synonyms :		Chemical Name :	2-Chloro-3-(4-methylpiperazin-1-yl)quinoxaline

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.81
TPSA :	32.26 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.117 mg/ml ; 0.000445 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.456 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0201 mg/ml ; 0.0000766 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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