2-Hydroxypyridine

General Information

Chemical name	2-Hydroxypyridine
CAS number	142-08-5
Flavouring type	substances
FL No.	14.118
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	8871
IUPAC Name	1H-pyridin-2-one
InChI	InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
InChI Key	UBQKCCHYAOITMY-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=O)NC=C1
Molecular Formula	C5H5NO
Wikipedia	2-pyridone

From Pubchem

Property Name	Property Value
Molecular Weight	95.101
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	135.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i I 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 g A A A A A A A A A A A A A A A A H g A Q A A A A C A D B g A Q A A A L A A A C I A C F W U A C A A A A A A g A I C I A I A E A I A A A A A Q A A A A A A E g A A g Y 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 A A A A A = =
Topological Polar Surface Area	29.1
Monoisotopic Mass	95.037
Exact Mass	95.037
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9964
Human Intestinal Absorption	HIA+	0.9940
Caco-2 Permeability	Caco2+	0.8363
P-glycoprotein Substrate	Non-substrate	0.8374
P-glycoprotein Inhibitor	Non-inhibitor	0.9905
P-glycoprotein Inhibitor	Non-inhibitor	1.0000
Renal Organic Cation Transporter	Non-inhibitor	0.8779
Distribution
Subcellular localization	Mitochondria	0.6334
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8295
CYP450 2D6 Substrate	Non-substrate	0.7690
CYP450 3A4 Substrate	Non-substrate	0.6675
CYP450 1A2 Inhibitor	Non-inhibitor	0.6855
CYP450 2C9 Inhibitor	Non-inhibitor	0.9765
CYP450 2D6 Inhibitor	Non-inhibitor	0.9489
CYP450 2C19 Inhibitor	Non-inhibitor	0.9763
CYP450 3A4 Inhibitor	Non-inhibitor	0.9793
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9696
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9794
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9771
AMES Toxicity	Non AMES toxic	0.9587
Carcinogens	Non-carcinogens	0.9545
Fish Toxicity	Low FHMT	0.8769
Tetrahymena Pyriformis Toxicity	Low TPT	0.7754
Honey Bee Toxicity	Low HBT	0.5970
Biodegradation	Ready biodegradable	0.6587
Acute Oral Toxicity	III	0.7672
Carcinogenicity (Three-class)	Non-required	0.5761

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	0.7905	LogS
Caco-2 Permeability	1.7409	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1111	LD50, mol/kg
Fish Toxicity	2.8014	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7539	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Hydropyridines
Intermediate Tree Nodes	Not available
Direct Parent	Pyridinones
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Heteroaromatic compounds Dihydropyridines Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridinone - Dihydropyridine - Heteroaromatic compound - Lactam - Azacycle - 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 pyridinones. These are compounds containing a pyridine ring, which bears a ketone.

From ClassyFire