2-((3-Chlorobenzyl)oxy)-6-(piperazin-1-yl)pyrazine hydrochloride

Introduction

CAS No. :	1215721-40-6	MDL No. :	MFCD10687106
Formula :	C15H18Cl2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	341.24	Pubchem ID :	-
Synonyms :	CP 809,101 (hydrochloride);CP-809101 hydrochloride	Chemical Name :	2-((3-Chlorobenzyl)oxy)-6-(piperazin-1-yl)pyrazine hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.34
TPSA :	50.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0465 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.102 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00131 mg/ml ; 0.00000385 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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