N1-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine hydrochloride

Introduction

CAS No. :	547757-23-3	MDL No. :	MFCD07784499
Formula :	C14H18ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIDKPVLYXNLFGZ-UHFFFAOYSA-N
M.W :	291.78	Pubchem ID :	9926054
Synonyms :	BMS 345541 (hydrochloride);IKK Inhibitor III;BMS-345541 hydrochloride	Chemical Name :	N1-(1,8-Dimethylimidazo[1,2-a]quinoxalin-4-yl)ethane-1,2-diamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.21
TPSA :	68.24 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0403 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0202 mg/ml ; 0.0000692 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00624 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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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