2-Chloro-6-(4-methylpiperazin-1-yl)pyrazine

Introduction

CAS No. :	61655-77-4	MDL No. :	MFCD12024895
Formula :	C9H13ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMVHGTJAFGHEBY-UHFFFAOYSA-N
M.W :	212.68	Pubchem ID :	9920770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.3
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	2.18
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.91 mg/ml ; 0.00899 mol/l
Class :	Soluble
Log S (Ali) :	-1.28
Solubility :	11.2 mg/ml ; 0.0529 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.765 mg/ml ; 0.0036 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H319-H317	Packing Group:	N/A
GHS Pictogram:

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