3-(Pyrrolidin-2-yl)pyridine

Introduction

CAS No. :	5746-86-1	MDL No. :
Formula :	C9H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYKUKUCHPMASKF-UHFFFAOYSA-N
M.W :	148.21	Pubchem ID :	412
Synonyms :	DL-Nornicotine;(R,S)-Nornicotine	Chemical Name :	3-(Pyrrolidin-2-yl)pyridine

Physicochemical Properties

Num. heavy atoms :	11
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 :	48.23
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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	9.27 mg/ml ; 0.0626 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	83.2 mg/ml ; 0.561 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.173 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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