Methyl oxepine-2-carboxylate
| Internal ID | 4830dd94-0d30-425d-ba0c-46f2d7a90a75 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | methyl oxepine-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1=CC=CC=CO1 |
| SMILES (Isomeric) | COC(=O)C1=CC=CC=CO1 |
| InChI | InChI=1S/C8H8O3/c1-10-8(9)7-5-3-2-4-6-11-7/h2-6H,1H3 |
| InChI Key | LGWGHIVCHVTBRS-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H8O3 |
| Molecular Weight | 152.15 g/mol |
| Exact Mass | 152.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 67490-10-2 |
| Methyl oxepine-2-carboxylate |
| DTXSID30666577 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.7460 | 74.60% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6755 | 67.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8901 | 89.01% |
| P-glycoprotein inhibitior | - | 0.9893 | 98.93% |
| P-glycoprotein substrate | - | 0.9797 | 97.97% |
| CYP3A4 substrate | - | 0.6095 | 60.95% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.9849 | 98.49% |
| CYP2C9 inhibition | - | 0.9078 | 90.78% |
| CYP2C19 inhibition | - | 0.7754 | 77.54% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | - | 0.6647 | 66.47% |
| CYP2C8 inhibition | - | 0.8785 | 87.85% |
| CYP inhibitory promiscuity | - | 0.7549 | 75.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6154 | 61.54% |
| Carcinogenicity (trinary) | Non-required | 0.5577 | 55.77% |
| Eye corrosion | + | 0.8256 | 82.56% |
| Eye irritation | + | 0.9975 | 99.75% |
| Skin irritation | + | 0.6021 | 60.21% |
| Skin corrosion | - | 0.7922 | 79.22% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8118 | 81.18% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | + | 0.7607 | 76.07% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6927 | 69.27% |
| Acute Oral Toxicity (c) | II | 0.4599 | 45.99% |
| Estrogen receptor binding | - | 0.9525 | 95.25% |
| Androgen receptor binding | - | 0.9102 | 91.02% |
| Thyroid receptor binding | - | 0.9085 | 90.85% |
| Glucocorticoid receptor binding | - | 0.9541 | 95.41% |
| Aromatase binding | - | 0.8704 | 87.04% |
| PPAR gamma | - | 0.9331 | 93.31% |
| Honey bee toxicity | - | 0.9497 | 94.97% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.5611 | 56.11% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.13% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45090123 |
| LOTUS | LTS0186627 |
| wikiData | Q77492505 |