2-(Furan-2-yl)-2-(2-phenylethoxy)ethanol
| Internal ID | b1d01e58-d092-41d3-986c-7ba61a87b648 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 2-(furan-2-yl)-2-(2-phenylethoxy)ethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O3/c15-11-14(13-7-4-9-16-13)17-10-8-12-5-2-1-3-6-12/h1-7,9,14-15H,8,10-11H2 |
| InChI Key | IVSMXAMCMYHIMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 42.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9458 | 94.58% |
| Caco-2 | + | 0.6303 | 63.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7188 | 71.88% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7859 | 78.59% |
| P-glycoprotein inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein substrate | - | 0.9260 | 92.60% |
| CYP3A4 substrate | - | 0.5817 | 58.17% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.6849 | 68.49% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.5999 | 59.99% |
| CYP2C19 inhibition | + | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.7425 | 74.25% |
| CYP2C8 inhibition | - | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.3922 | 39.22% |
| Eye corrosion | - | 0.9050 | 90.50% |
| Eye irritation | + | 0.7597 | 75.97% |
| Skin irritation | - | 0.5753 | 57.53% |
| Skin corrosion | - | 0.8793 | 87.93% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7813 | 78.13% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6645 | 66.45% |
| skin sensitisation | - | 0.7902 | 79.02% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6580 | 65.80% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6921 | 69.21% |
| Acute Oral Toxicity (c) | III | 0.6907 | 69.07% |
| Estrogen receptor binding | + | 0.7604 | 76.04% |
| Androgen receptor binding | - | 0.6935 | 69.35% |
| Thyroid receptor binding | - | 0.8207 | 82.07% |
| Glucocorticoid receptor binding | - | 0.9237 | 92.37% |
| Aromatase binding | - | 0.5696 | 56.96% |
| PPAR gamma | - | 0.6429 | 64.29% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5498 | 54.98% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.01% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.65% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.62% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.68% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74342824 |
| LOTUS | LTS0096299 |
| wikiData | Q104169177 |