6-Hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid

Introduction

CAS No. :	99-11-6	MDL No. :	MFCD00006274
Formula :	C6H5NO4	Boiling Point :	-
Linear Structure Formula :	C5H2N(OH)2COOH	InChI Key :	CSGQJHQYWJLPKY-UHFFFAOYSA-N
M.W :	155.11	Pubchem ID :	7425
Synonyms :		Chemical Name :	6-Hydroxy-2-oxo-1,2-dihydropyridine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.05
TPSA :	90.39 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	30.6 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	28.7 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	29.8 mg/ml ; 0.192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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