6-METHOXYQUINOLINE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 5263-87-6 |
| JECFA number: | 2157 |
| FEMA number: | 4640 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14860 |
| IUPAC Name | 6-methoxyquinoline |
| InChI | InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3 |
| InChI Key | HFDLDPJYCIEXJP-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC2=C(C=C1)N=CC=C2 |
| Molecular Formula | C10H9NO |
| Wikipedia | 6-methoxyquinoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 159.188 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 149.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 8 Q A A A A A A A A A C x 8 A A A H g A A A A A A D A z B n g Y + x v I I F A C g A z R 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 e w w L A O A E A B A A A C A A A A g A I A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 22.1 |
| Monoisotopic Mass | 159.068 |
| Exact Mass | 159.068 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9852 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7506 |
| P-glycoprotein Substrate | Non-substrate | 0.6481 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8803 |
| Non-inhibitor | 0.9223 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6974 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5662 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7757 |
| CYP450 2D6 Substrate | Non-substrate | 0.5898 |
| CYP450 3A4 Substrate | Non-substrate | 0.5576 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9234 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5897 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5308 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5630 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7217 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5579 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8641 |
| Non-inhibitor | 0.8110 | |
| AMES Toxicity | AMES toxic | 0.6687 |
| Carcinogens | Non-carcinogens | 0.9676 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8289 |
| Honey Bee Toxicity | High HBT | 0.7455 |
| Biodegradation | Not ready biodegradable | 0.8426 |
| Acute Oral Toxicity | III | 0.7993 |
| Carcinogenicity (Three-class) | Non-required | 0.5858 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2875 | LogS |
| Caco-2 Permeability | 1.5344 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7298 | LD50, mol/kg |
| Fish Toxicity | 1.9996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5704 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinolines and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline - Anisole - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. |
From ClassyFire