1421789-94-7 2-(Bromomethyl)pyrazine hydrobromide

Introduction

CAS No. :	1421789-94-7	MDL No. :	MFCD23105761
Formula :	C5H6Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJOFPZNIZAOMDC-UHFFFAOYSA-N
M.W :	253.92	Pubchem ID :	71651614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.91
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.501 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-1.51
Solubility :	7.77 mg/ml ; 0.0306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.316 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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