6-Bromoquinoxaline-2,3(1H,4H)-dione

Introduction

CAS No. :	1910-90-3	MDL No. :	MFCD09842525
Formula :	C8H5BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCEGUPPDVPWCCX-UHFFFAOYSA-N
M.W :	241.04	Pubchem ID :	5062264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.89
TPSA :	65.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.827 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	3.37 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.024 mg/ml ; 0.0000998 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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