2-Bromo-5-(piperazin-1-yl)pyrazine

Introduction

CAS No. :	446286-90-4	MDL No. :	MFCD09878936
Formula :	C8H11BrN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PQTLIQZJZHJUPD-UHFFFAOYSA-N
M.W :	243.10	Pubchem ID :	21068656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.09
TPSA :	41.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.39 mg/ml ; 0.00984 mol/l
Class :	Soluble
Log S (Ali) :	-1.05
Solubility :	21.9 mg/ml ; 0.0899 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.239 mg/ml ; 0.000982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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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