2-Methyl-4-pyrone
| Internal ID | 6566c674-3ec3-4725-94a4-edab81e3e6ed |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-methylpyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3 |
| InChI Key | NQOJWZRPLXJDPX-UHFFFAOYSA-N |
| Popularity | 33 references in papers |
| Molecular Formula | C6H6O2 |
| Molecular Weight | 110.11 g/mol |
| Exact Mass | 110.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| RefChem:1063744 |
| 2-METHYL-4H-PYRAN-4-ONE |
| 5848-33-9 |
| 2-methylpyran-4-one |
| MFCD18974582 |
| SCHEMBL1009728 |
| SCHEMBL2405291 |
| DTXSID00455273 |
| CHEBI:225882 |
| AKOS017343172 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8852 | 88.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7668 | 76.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9921 | 99.21% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9423 | 94.23% |
| P-glycoprotein inhibitior | - | 0.9875 | 98.75% |
| P-glycoprotein substrate | - | 0.9897 | 98.97% |
| CYP3A4 substrate | - | 0.7200 | 72.00% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.7105 | 71.05% |
| CYP2C9 inhibition | - | 0.9328 | 93.28% |
| CYP2C19 inhibition | - | 0.5951 | 59.51% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | + | 0.8119 | 81.19% |
| CYP2C8 inhibition | - | 0.9716 | 97.16% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8332 | 83.32% |
| Carcinogenicity (trinary) | Non-required | 0.5105 | 51.05% |
| Eye corrosion | + | 0.9412 | 94.12% |
| Eye irritation | + | 0.9946 | 99.46% |
| Skin irritation | + | 0.9224 | 92.24% |
| Skin corrosion | - | 0.7730 | 77.30% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7705 | 77.05% |
| Micronuclear | + | 0.7081 | 70.81% |
| Hepatotoxicity | + | 0.6573 | 65.73% |
| skin sensitisation | + | 0.5147 | 51.47% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8897 | 88.97% |
| Estrogen receptor binding | - | 0.9781 | 97.81% |
| Androgen receptor binding | - | 0.7685 | 76.85% |
| Thyroid receptor binding | - | 0.9079 | 90.79% |
| Glucocorticoid receptor binding | - | 0.8376 | 83.76% |
| Aromatase binding | - | 0.8961 | 89.61% |
| PPAR gamma | - | 0.9175 | 91.75% |
| Honey bee toxicity | - | 0.9585 | 95.85% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.7687 | 76.87% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.50% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.01% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.25% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.45% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.17% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.32% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11105333 |
| LOTUS | LTS0104917 |
| wikiData | Q77511095 |