6,8-Dibromo-2-methylimidazo[1,2-a]pyrazine

Introduction

CAS No. :	1208082-91-0	MDL No. :	MFCD12406119
Formula :	C7H5Br2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBOLRIOORWFVNK-UHFFFAOYSA-N
M.W :	290.94	Pubchem ID :	45789816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.35
TPSA :	30.19 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0194 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.44
Solubility :	0.105 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0463 mg/ml ; 0.000159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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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