4-Pyrrolidinopyridine

Introduction

CAS No. :	2456-81-7	MDL No. :	MFCD00006415
Formula :	C9H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RGUKYNXWOWSRET-UHFFFAOYSA-N
M.W :	148.21	Pubchem ID :	75567
Synonyms :		Chemical Name :	4-Pyrrolidinopyridine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.88
TPSA :	16.13 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.88
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) :	-2.02
Solubility :	1.43 mg/ml ; 0.00963 mol/l
Class :	Soluble
Log S (Ali) :	-1.4
Solubility :	5.83 mg/ml ; 0.0394 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.526 mg/ml ; 0.00355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P305+P351+P338-P310-P304+P340-P301+P330+P331-P303+P361+P353	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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