5,8-Dibromoquinoxaline

Introduction

CAS No. :	148231-12-3	MDL No. :	MFCD18448005
Formula :	C8H4Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPZBXKVJNVNNET-UHFFFAOYSA-N
M.W :	287.94	Pubchem ID :	11514763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.94
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0385 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.478 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00271 mg/ml ; 0.0000094 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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