2-Bromo-5-iodopyrazine

Introduction

CAS No. :	622392-04-5	MDL No. :	MFCD08061602
Formula :	C4H2BrIN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHTQHZVNZWWYFD-UHFFFAOYSA-N
M.W :	284.88	Pubchem ID :	21931200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.45
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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.226 mg/ml ; 0.000794 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	6.55 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.101 mg/ml ; 0.000355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

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

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