2-Chloro-6-(piperazin-1-yl)pyrazine hydrochloride

Introduction

CAS No. :	61655-58-1	MDL No. :	MFCD00673963
Formula :	C8H12Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	235.11	Pubchem ID :	-
Synonyms :	CPP monohydrochloride;MK-212 monohydrochloride;MK-212 (hydrochloride)	Chemical Name :	2-Chloro-6-(piperazin-1-yl)pyrazine hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
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 :	65.37
TPSA :	41.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.937 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	3.61 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.399 mg/ml ; 0.0017 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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