2,5-DIMETHYL-4-ETHYLOXAZOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,5-DIMETHYL-4-ETHYLOXAZOLE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 30408-61-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 121694 |
| IUPAC Name | 4-ethyl-2,5-dimethyl-1,3-oxazole |
| InChI | InChI=1S/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3 |
| InChI Key | YZZBROGKUWYQOL-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=C(OC(=N1)C)C |
| Molecular Formula | C7H11NO |
| Wikipedia | 2,5-dimethyl-4-ethyloxazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 125.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 94.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 C A 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 r Y C A A G A G 1 Q A g G I B J E A C I P C C C k B A D Y C 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 A A A A A = = |
| Topological Polar Surface Area | 26.0 |
| Monoisotopic Mass | 125.084 |
| Exact Mass | 125.084 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9956 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5927 |
| P-glycoprotein Substrate | Non-substrate | 0.7633 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8008 |
| Non-inhibitor | 0.9293 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8647 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4184 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8175 |
| CYP450 2D6 Substrate | Non-substrate | 0.7746 |
| CYP450 3A4 Substrate | Non-substrate | 0.5224 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5727 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8190 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8991 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6588 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9130 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5720 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9740 |
| Non-inhibitor | 0.9090 | |
| AMES Toxicity | Non AMES toxic | 0.8460 |
| Carcinogens | Non-carcinogens | 0.8178 |
| Fish Toxicity | Low FHMT | 0.9560 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6024 |
| Honey Bee Toxicity | Low HBT | 0.6022 |
| Biodegradation | Not ready biodegradable | 0.6664 |
| Acute Oral Toxicity | III | 0.5106 |
| Carcinogenicity (Three-class) | Non-required | 0.4804 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6036 | LogS |
| Caco-2 Permeability | 1.3145 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3651 | LD50, mol/kg |
| Fish Toxicity | 2.1424 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1855 | 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