2-METHOXYPYRIDINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-METHOXYPYRIDINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1628-89-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 74201 |
| IUPAC Name | 2-methoxypyridine |
| InChI | InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3 |
| InChI Key | IWTFOFMTUOBLHG-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=N1 |
| Molecular Formula | C6H7NO |
| Wikipedia | 2-methoxypyridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 109.128 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 65.5 |
| 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 s A A A A A A A A A A A B g A A A H g A A A A A A C A D B k g Y + h J I I F A C g A D B n R A C C i C A x I i A I 2 C A + b J g M J u L E s Z u E M C h k w B H I 6 A a Q E 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 | 22.1 |
| Monoisotopic Mass | 109.053 |
| Exact Mass | 109.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9955 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.7821 |
| P-glycoprotein Substrate | Non-substrate | 0.8096 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9837 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8458 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6865 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7834 |
| CYP450 2D6 Substrate | Non-substrate | 0.6649 |
| CYP450 3A4 Substrate | Non-substrate | 0.5730 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6463 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9617 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9281 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9455 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9767 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9487 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9718 |
| Non-inhibitor | 0.9613 | |
| AMES Toxicity | Non AMES toxic | 0.9118 |
| Carcinogens | Non-carcinogens | 0.9519 |
| Fish Toxicity | Low FHMT | 0.9136 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8445 |
| Honey Bee Toxicity | High HBT | 0.5875 |
| Biodegradation | Ready biodegradable | 0.6053 |
| Acute Oral Toxicity | III | 0.8168 |
| Carcinogenicity (Three-class) | Non-required | 0.5135 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7089 | LogS |
| Caco-2 Permeability | 1.6576 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9624 | LD50, mol/kg |
| Fish Toxicity | 3.0066 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6936 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyl aryl ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
From ClassyFire