1-(Pyridin-4-yl)piperazine

Introduction

CAS No. :	1008-91-9	MDL No. :	MFCD00040745
Formula :	C9H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQZBAQXTXNIPRA-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	70517
Synonyms :

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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.16 mg/ml ; 0.0439 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	54.7 mg/ml ; 0.335 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 :	1.43

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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