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

Introduction

CAS No. :	80047-24-1	MDL No. :	MFCD09800601
Formula :	C12H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWKVSFPUHCMFJY-UHFFFAOYSA-N
M.W :	229.23	Pubchem ID :	12799331
Synonyms :		Chemical Name :	2-Methyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.35
TPSA :	88.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	3.21 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	4.09 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0199 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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