2-Methyl-5,6-dihydro-4-pyrone
| Internal ID | 8f9aa034-e4ab-4f87-80fc-f25cdb9fe1f3 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 6-methyl-2,3-dihydropyran-4-one |
| SMILES (Canonical) | CC1=CC(=O)CCO1 |
| SMILES (Isomeric) | CC1=CC(=O)CCO1 |
| InChI | InChI=1S/C6H8O2/c1-5-4-6(7)2-3-8-5/h4H,2-3H2,1H3 |
| InChI Key | OXQAUABVOFKUNR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C6H8O2 |
| Molecular Weight | 112.13 g/mol |
| Exact Mass | 112.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 22697-33-2 |
| 4H-pyran-4-one, 2,3-dihydro-6-methyl- |
| 6-Methyl-2,3-dihydro-pyran-4-one |
| SCHEMBL125459 |
| DTXSID30348407 |
| 2,3-dihydro-6-methyl-4h-pyran-4-one |
| 6-methyl-2,3-dihydro-4H-pyran-4-one |
| InChI=1/C6H8O2/c1-5-4-6(7)2-3-8-5/h4H,2-3H2,1H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8811 | 88.11% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6748 | 67.48% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9615 | 96.15% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9818 | 98.18% |
| CYP3A4 substrate | - | 0.7010 | 70.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.9268 | 92.68% |
| CYP2C9 inhibition | - | 0.9479 | 94.79% |
| CYP2C19 inhibition | - | 0.7332 | 73.32% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | + | 0.5724 | 57.24% |
| CYP2C8 inhibition | - | 0.9933 | 99.33% |
| CYP inhibitory promiscuity | - | 0.8451 | 84.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.5618 | 56.18% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | + | 0.9903 | 99.03% |
| Skin irritation | + | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8296 | 82.96% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6693 | 66.93% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5775 | 57.75% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | - | 0.9598 | 95.98% |
| Androgen receptor binding | - | 0.7206 | 72.06% |
| Thyroid receptor binding | - | 0.9451 | 94.51% |
| Glucocorticoid receptor binding | - | 0.8560 | 85.60% |
| Aromatase binding | - | 0.9158 | 91.58% |
| PPAR gamma | - | 0.8204 | 82.04% |
| Honey bee toxicity | - | 0.9377 | 93.77% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8231 | 82.31% |
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 | 92.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.64% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 637084 |
| LOTUS | LTS0050007 |
| wikiData | Q77570634 |