2-Bromo-7-nitro-5H-pyrrolo[2,3-b]pyrazine

Introduction

CAS No. :	1416740-16-3	MDL No. :	MFCD29110946
Formula :	C6H3BrN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VQKDSESFZOLVBL-UHFFFAOYSA-N
M.W :	243.02	Pubchem ID :	86675704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.41
TPSA :	87.39 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.707 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.595 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.405 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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