1-(3-Methylfuran-2-yl)ethan-1-one
| Internal ID | 8c75dd77-f9fd-4760-ad3b-95cfbc468acc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 1-(3-methylfuran-2-yl)ethanone |
| SMILES (Canonical) | CC1=C(OC=C1)C(=O)C |
| SMILES (Isomeric) | CC1=C(OC=C1)C(=O)C |
| InChI | InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3 |
| InChI Key | RJBGVAIXGHZIDY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C7H8O2 |
| Molecular Weight | 124.14 g/mol |
| Exact Mass | 124.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 1-(3-methylfuran-2-yl)ethanone |
| 13101-45-6 |
| 2-acetyl-3-methylfuran |
| 3-methyl-2-acetylfuran |
| SCHEMBL5319584 |
| 1-(3-methyluran-2-yl)ethanone |
| DTXSID90484017 |
| CHEBI:178476 |
| RJBGVAIXGHZIDY-UHFFFAOYSA-N |
| AKOS018710471 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8752 | 87.52% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7677 | 76.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9719 | 97.19% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | - | 0.9802 | 98.02% |
| P-glycoprotein substrate | - | 0.9893 | 98.93% |
| CYP3A4 substrate | - | 0.7060 | 70.60% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.9497 | 94.97% |
| CYP2C9 inhibition | - | 0.8985 | 89.85% |
| CYP2C19 inhibition | - | 0.6005 | 60.05% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | + | 0.7694 | 76.94% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.5091 | 50.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Warning | 0.4146 | 41.46% |
| Eye corrosion | + | 0.8200 | 82.00% |
| Eye irritation | + | 0.9800 | 98.00% |
| Skin irritation | + | 0.7331 | 73.31% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7673 | 76.73% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.8341 | 83.41% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5801 | 58.01% |
| Acute Oral Toxicity (c) | III | 0.6191 | 61.91% |
| Estrogen receptor binding | - | 0.9803 | 98.03% |
| Androgen receptor binding | - | 0.8985 | 89.85% |
| Thyroid receptor binding | - | 0.8542 | 85.42% |
| Glucocorticoid receptor binding | - | 0.8982 | 89.82% |
| Aromatase binding | - | 0.8392 | 83.92% |
| PPAR gamma | - | 0.9327 | 93.27% |
| Honey bee toxicity | - | 0.9734 | 97.34% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5442 | 54.42% |
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 |
|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.82% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.40% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.24% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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