2-METHYL-4,5-BENZO-OXAZOLE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-METHYL-4,5-BENZO-OXAZOLE |
| CAS number: | 95-21-6 |
| COE number: | 13154 |
| JECFA number: | 1557 |
| FEMA number: | 4398 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/153 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/137 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7225 |
| IUPAC Name | 2-methyl-1,3-benzoxazole |
| InChI | InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 |
| InChI Key | DQSHFKPKFISSNM-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC2=CC=CC=C2O1 |
| Molecular Formula | C8H7NO |
| Wikipedia | 2-methyl-4,5-benzo-oxazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 133.15 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B y I A A A A A A A A A A A A A A A A A A A A W A A A A A w A A A A A A A A A F g B 8 A A A H g A A A A A A C A y B l g A y x r I I F E C o A a V y V A S C i C A v Y i A I m C G 3 b N g O J r L E t b u P O S j k x B H Y 6 Y e Y S A A A A A A A A A A A E A A A A A A A A A A g A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.0 |
| Monoisotopic Mass | 133.053 |
| Exact Mass | 133.053 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9952 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5177 |
| P-glycoprotein Substrate | Non-substrate | 0.8296 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9111 |
| Non-inhibitor | 0.9186 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8821 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5585 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7957 |
| CYP450 2D6 Substrate | Non-substrate | 0.8107 |
| CYP450 3A4 Substrate | Non-substrate | 0.6219 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8012 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9409 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9018 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7440 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9664 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5839 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9641 |
| Non-inhibitor | 0.9518 | |
| AMES Toxicity | Non AMES toxic | 0.9402 |
| Carcinogens | Non-carcinogens | 0.9327 |
| Fish Toxicity | Low FHMT | 0.9468 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7993 |
| Honey Bee Toxicity | High HBT | 0.5125 |
| Biodegradation | Not ready biodegradable | 0.5164 |
| Acute Oral Toxicity | III | 0.8536 |
| Carcinogenicity (Three-class) | Non-required | 0.4997 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5329 | LogS |
| Caco-2 Permeability | 1.3821 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7093 | LD50, mol/kg |
| Fish Toxicity | 2.1779 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1261 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazole - Benzenoid - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - 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 benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. |
From ClassyFire