4,5-Dimethyl-2-propyloxazole
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4,5-Dimethyl-2-propyloxazole |
| CAS number | 53833-32-2 |
| COE number | 11379 |
| JECFA number | 1569 |
| Flavouring type | substances |
| FL No. | 13.112 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 104620 |
| IUPAC Name | 4,5-dimethyl-2-propyl-1,3-oxazole |
| InChI | InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3 |
| InChI Key | SDRFPOFMNGISHT-UHFFFAOYSA-N |
| Canonical SMILES | CCCC1=NC(=C(O1)C)C |
| Molecular Formula | C8H13NO |
| Wikipedia | 4,5-dimethyl-2-propyloxazole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 139.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 105.0 |
| 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 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 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 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 | 139.1 |
| Exact Mass | 139.1 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| 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+ | 0.9945 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.5993 |
| P-glycoprotein Substrate | Non-substrate | 0.7877 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7701 |
| Non-inhibitor | 0.8454 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8615 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4187 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8350 |
| CYP450 2D6 Substrate | Non-substrate | 0.7797 |
| CYP450 3A4 Substrate | Substrate | 0.5502 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6114 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7551 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8989 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5415 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9442 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5062 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9300 |
| Non-inhibitor | 0.8909 | |
| AMES Toxicity | Non AMES toxic | 0.8313 |
| Carcinogens | Non-carcinogens | 0.8507 |
| Fish Toxicity | Low FHMT | 0.9894 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6451 |
| Honey Bee Toxicity | Low HBT | 0.6697 |
| Biodegradation | Not ready biodegradable | 0.5781 |
| Acute Oral Toxicity | III | 0.6000 |
| Carcinogenicity (Three-class) | Non-required | 0.5085 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5617 | LogS |
| Caco-2 Permeability | 1.3622 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2652 | LD50, mol/kg |
| Fish Toxicity | 2.0810 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0452 | 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