1-(2-Pyridyl)piperazine

Introduction

CAS No. :	34803-66-2	MDL No. :	MFCD00006216
Formula :	C9H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZRKXKUVVPSREJ-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	94459
Synonyms :	Pyridylpiperazine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.6
TPSA :	28.16 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.9 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	20.1 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.502 mg/ml ; 0.00308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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