2,6-PYRIDINEDICARBOXYLIC ACID

General Information

From www.fda.gov

2D Structure
CID	10367
IUPAC Name	pyridine-2,6-dicarboxylic acid
InChI	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChI Key	WJJMNDUMQPNECX-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=NC(=C1)C(=O)O)C(=O)O
Molecular Formula	C7H5NO4
Wikipedia	2,6-pyridinedicarboxylic acid

From Pubchem

Property Name	Property Value
Molecular Weight	167.12
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Complexity	184.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i O A A A A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A B g A A A H g A A C A A A C A i B l g A w i J I I E g C o A S T y T A S C g C A n A i A I m C G w b N g K J v L A l b G E c Q h k w A H Y 2 Y e Y y C C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	87.5
Monoisotopic Mass	167.022
Exact Mass	167.022
XLogP3	None
XLogP3-AA	0.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8069
Human Intestinal Absorption	HIA+	0.8629
Caco-2 Permeability	Caco2+	0.5766
P-glycoprotein Substrate	Non-substrate	0.7647
P-glycoprotein Inhibitor	Non-inhibitor	0.9933
P-glycoprotein Inhibitor	Non-inhibitor	0.9944
Renal Organic Cation Transporter	Non-inhibitor	0.9369
Distribution
Subcellular localization	Mitochondria	0.8303
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8305
CYP450 2D6 Substrate	Non-substrate	0.8963
CYP450 3A4 Substrate	Non-substrate	0.8162
CYP450 1A2 Inhibitor	Non-inhibitor	0.9829
CYP450 2C9 Inhibitor	Non-inhibitor	0.9767
CYP450 2D6 Inhibitor	Non-inhibitor	0.9626
CYP450 2C19 Inhibitor	Non-inhibitor	0.9758
CYP450 3A4 Inhibitor	Non-inhibitor	0.9806
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9957
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9884
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9864
AMES Toxicity	Non AMES toxic	0.9858
Carcinogens	Non-carcinogens	0.9079
Fish Toxicity	Low FHMT	0.6496
Tetrahymena Pyriformis Toxicity	Low TPT	0.9795
Honey Bee Toxicity	Low HBT	0.6715
Biodegradation	Ready biodegradable	0.7704
Acute Oral Toxicity	II	0.4291
Carcinogenicity (Three-class)	Non-required	0.7515

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-1.2620	LogS
Caco-2 Permeability	0.5722	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9310	LD50, mol/kg
Fish Toxicity	2.3826	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8487	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyridinecarboxylic acids
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Heteroaromatic compounds Dicarboxylic acids and derivatives Carboxylic acids Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridine carboxylic acid - Dicarboxylic acid or derivatives - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.

From ClassyFire