5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine

Introduction

CAS No. :	59803-98-4	MDL No. :	MFCD00153878
Formula :	C11H10BrN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYLJNLCSTIOKRM-UHFFFAOYSA-N
M.W :	292.13	Pubchem ID :	2435
Synonyms :	AGN190342;UK-14304;Alphagan P;Bromoxidine	Chemical Name :	5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.77
TPSA :	62.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.38 mg/ml ; 0.00472 mol/l
Class :	Soluble
Log S (Ali) :	-1.47
Solubility :	9.91 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00212 mg/ml ; 0.00000724 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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