1-(Pyridin-4-ylmethyl)piperazine

Introduction

CAS No. :	62089-74-1	MDL No. :	MFCD01320892
Formula :	C10H15N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XZYLSJPLCLKCMR-UHFFFAOYSA-N
M.W :	177.25	Pubchem ID :	808715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.84
TPSA :	28.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	12.1 mg/ml ; 0.068 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	119.0 mg/ml ; 0.67 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.211 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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