2-Bromo-5-nitropyrazine

Introduction

CAS No. :	117103-53-4	MDL No. :	MFCD11870741
Formula :	C4H2BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AODWTNYHOYDRJJ-UHFFFAOYSA-N
M.W :	203.98	Pubchem ID :	14086959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.55
TPSA :	71.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.64 mg/ml ; 0.00806 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.77 mg/ml ; 0.00868 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.62 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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