6-(2,3-Dimethyloxiran-2-yl)-3-methylpyran-2-one
| Internal ID | 3b2e5687-5b33-451c-9c48-6ef9d5a271d7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-(2,3-dimethyloxiran-2-yl)-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-6-4-5-8(12-9(6)11)10(3)7(2)13-10/h4-5,7H,1-3H3 |
| InChI Key | YMQOWBARIGEIMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.9348 | 93.48% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8521 | 85.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9701 | 97.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8616 | 86.16% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.9382 | 93.82% |
| CYP3A4 substrate | - | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 0.8299 | 82.99% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8233 | 82.33% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.7395 | 73.95% |
| CYP2D6 inhibition | - | 0.9656 | 96.56% |
| CYP1A2 inhibition | - | 0.7273 | 72.73% |
| CYP2C8 inhibition | - | 0.9253 | 92.53% |
| CYP inhibitory promiscuity | - | 0.7866 | 78.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5554 | 55.54% |
| Eye corrosion | - | 0.9273 | 92.73% |
| Eye irritation | - | 0.5765 | 57.65% |
| Skin irritation | - | 0.5250 | 52.50% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6369 | 63.69% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.8875 | 88.75% |
| skin sensitisation | - | 0.7367 | 73.67% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | III | 0.6427 | 64.27% |
| Estrogen receptor binding | - | 0.7514 | 75.14% |
| Androgen receptor binding | - | 0.5326 | 53.26% |
| Thyroid receptor binding | - | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | - | 0.8371 | 83.71% |
| Aromatase binding | - | 0.6817 | 68.17% |
| PPAR gamma | - | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.8904 | 89.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8135 | 81.35% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.15% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.99% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85099676 |
| LOTUS | LTS0199168 |
| wikiData | Q104201852 |