1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

Introduction

CAS No. :	701-44-0	MDL No. :	MFCD00457283
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLQSXXWTCJPCBC-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	69698
Synonyms :	2PY;N-methyl-2-Pyridone-5-Carboxamide	Chemical Name :	1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.06
TPSA :	65.09 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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	50.6 mg/ml ; 0.332 mol/l
Class :	Very soluble
Log S (Ali) :	0.14
Solubility :	210.0 mg/ml ; 1.38 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	13.0 mg/ml ; 0.0857 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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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