2-ISOBUTYL-4,5-DIMETHYLOXAZOLE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-ISOBUTYL-4,5-DIMETHYLOXAZOLE |
| CAS number: | 26131-91-9 |
| JECFA number: | 1556 |
| FEMA number: | 4397 |
| 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: | TRS 934-JECFA 65/64 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/137 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 574068 |
| IUPAC Name | 4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole |
| InChI | InChI=1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3 |
| InChI Key | SNRVAFQIIFPYDR-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(OC(=N1)CC(C)C)C |
| Molecular Formula | C9H15NO |
| Wikipedia | 2-isobutyl-4,5-dimethyloxazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 153.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 125.0 |
| 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 W A A A A A A A A A A A A A A A A A B g A A A H g A A A A A A D Q y B l g A C h B I I F E C o A Y V w V A Q A i C A L Y C A A G A G 1 Q A A G A B B E g C A P C C C E B A D Q A A A A A A A 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 A A A A = = |
| Topological Polar Surface Area | 26.0 |
| Monoisotopic Mass | 153.115 |
| Exact Mass | 153.115 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9958 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.5814 |
| P-glycoprotein Substrate | Non-substrate | 0.8090 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7350 |
| Non-inhibitor | 0.9004 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8704 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5174 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8181 |
| CYP450 2D6 Substrate | Non-substrate | 0.7536 |
| CYP450 3A4 Substrate | Substrate | 0.5750 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5782 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8442 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6299 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9513 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5277 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9713 |
| Non-inhibitor | 0.9154 | |
| AMES Toxicity | Non AMES toxic | 0.7948 |
| Carcinogens | Non-carcinogens | 0.8343 |
| Fish Toxicity | Low FHMT | 0.9639 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7980 |
| Honey Bee Toxicity | Low HBT | 0.6403 |
| Biodegradation | Not ready biodegradable | 0.6642 |
| Acute Oral Toxicity | III | 0.6177 |
| Carcinogenicity (Three-class) | Non-required | 0.5076 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7630 | LogS |
| Caco-2 Permeability | 1.3148 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2394 | LD50, mol/kg |
| Fish Toxicity | 1.9297 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2203 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Oxazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,4,5-trisubstituted oxazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4,5-trisubstituted 1,3-oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. |
From ClassyFire