1-(1-Benzofuran-5-yl)-2-hydroxypropan-1-one
| Internal ID | 1bbc8e30-deb8-4320-b3ef-aa255a05ecf4 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 1-(1-benzofuran-5-yl)-2-hydroxypropan-1-one |
| SMILES (Canonical) | CC(C(=O)C1=CC2=C(C=C1)OC=C2)O |
| SMILES (Isomeric) | CC(C(=O)C1=CC2=C(C=C1)OC=C2)O |
| InChI | InChI=1S/C11H10O3/c1-7(12)11(13)9-2-3-10-8(6-9)4-5-14-10/h2-7,12H,1H3 |
| InChI Key | JSXXKSYCJPJXOW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O3 |
| Molecular Weight | 190.19 g/mol |
| Exact Mass | 190.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8583 | 85.83% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5073 | 50.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9094 | 90.94% |
| P-glycoprotein inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein substrate | - | 0.9394 | 93.94% |
| CYP3A4 substrate | - | 0.6827 | 68.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.9614 | 96.14% |
| CYP2C9 inhibition | - | 0.9126 | 91.26% |
| CYP2C19 inhibition | - | 0.8450 | 84.50% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | + | 0.8126 | 81.26% |
| CYP2C8 inhibition | - | 0.9155 | 91.55% |
| CYP inhibitory promiscuity | - | 0.8361 | 83.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8036 | 80.36% |
| Carcinogenicity (trinary) | Warning | 0.4853 | 48.53% |
| Eye corrosion | - | 0.8053 | 80.53% |
| Eye irritation | + | 0.7877 | 78.77% |
| Skin irritation | + | 0.7127 | 71.27% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6903 | 69.03% |
| Micronuclear | + | 0.5501 | 55.01% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5399 | 53.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7535 | 75.35% |
| Acute Oral Toxicity (c) | III | 0.8904 | 89.04% |
| Estrogen receptor binding | - | 0.7240 | 72.40% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7574 | 75.74% |
| Glucocorticoid receptor binding | - | 0.6871 | 68.71% |
| Aromatase binding | - | 0.6821 | 68.21% |
| PPAR gamma | - | 0.7090 | 70.90% |
| Honey bee toxicity | - | 0.9557 | 95.57% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7128 | 71.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.43% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.33% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.59% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.66% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.64% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.51% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 55270556 |
| LOTUS | LTS0042920 |
| wikiData | Q105134641 |