6-Oxo-1,6-dihydropyridine-2-carboxylic acid

Introduction

CAS No. :	19621-92-2	MDL No. :	MFCD03548246
Formula :	C6H5NO3	Boiling Point :	-
Linear Structure Formula :	C5H3ONH(COOH)	InChI Key :	VRCWSYYXUCKEED-UHFFFAOYSA-N
M.W :	139.11	Pubchem ID :	242721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.02
TPSA :	70.16 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	12.6 mg/ml ; 0.0906 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	15.2 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	7.33 mg/ml ; 0.0527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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

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