5-Amino-[3,4'-bipyridin]-6(1H)-one

Introduction

CAS No. :	60719-84-8	MDL No. :	MFCD00083228
Formula :	C10H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNLQIBCLLYYYFJ-UHFFFAOYSA-N
M.W :	187.20	Pubchem ID :	3698
Synonyms :	Inamrinone;WIN 40,680	Chemical Name :	5-Amino-[3,4'-bipyridin]-6(1H)-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.7
TPSA :	71.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.37 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	24.0 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0358 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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