2-Methyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile

Introduction

CAS No. :	78415-72-2	MDL No. :	MFCD00133539
Formula :	C12H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZRHRDRVRGEVNW-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	4197
Synonyms :	Win 47203;WIN 47,203;Milrinone, Primacor, Corotrop, Milrila, Win-47203	Chemical Name :	2-Methyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.97
TPSA :	69.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.98 mg/ml ; 0.00935 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	4.68 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00586 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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