3-(Piperidin-2-yl)pyridine

Introduction

CAS No. :	13078-04-1	MDL No. :
Formula :	C10H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTXSIJUGVMTTMU-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	2181
Synonyms :		Chemical Name :	3-(Piperidin-2-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.03
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.81 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	13.5 mg/ml ; 0.083 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.0971 mg/ml ; 0.000598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P301+P310+P330-P305+P351+P338	UN#:	3140
Hazard Statements:	H300-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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