4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid

Introduction

CAS No. :	138-60-3	MDL No. :	MFCD00066478
Formula :	C7H5NO5	Boiling Point :	-
Linear Structure Formula :	OC5H3N(CO2H)2	InChI Key :	XTLJJHGQACAZMS-UHFFFAOYSA-N
M.W :	183.12	Pubchem ID :	8743
Synonyms :	Chelidamic acid hydrate	Chemical Name :	4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.98
TPSA :	107.46 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.11
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	21.1 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	7.24 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	38.3 mg/ml ; 0.209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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