5-(2-Hydroxyethyl)-2-furanacetic acid
| Internal ID | 55794001-8d90-4426-a984-aa86912fb489 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 2-[5-(2-hydroxyethyl)furan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O4/c9-4-3-6-1-2-7(12-6)5-8(10)11/h1-2,9H,3-5H2,(H,10,11) |
| InChI Key | QWLLYAHKDUIWRK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 70.70 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2-(5-(2-hydroxyethyl)furan-2-yl)acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | + | 0.7912 | 79.12% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7564 | 75.64% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8682 | 86.82% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9477 | 94.77% |
| P-glycoprotein inhibitior | - | 0.9800 | 98.00% |
| P-glycoprotein substrate | - | 0.9732 | 97.32% |
| CYP3A4 substrate | - | 0.7378 | 73.78% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.9165 | 91.65% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.8654 | 86.54% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.8621 | 86.21% |
| CYP2C8 inhibition | - | 0.8341 | 83.41% |
| CYP inhibitory promiscuity | - | 0.9406 | 94.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6646 | 66.46% |
| Eye corrosion | - | 0.8487 | 84.87% |
| Eye irritation | + | 0.9549 | 95.49% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.8442 | 84.42% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8369 | 83.69% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9347 | 93.47% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6609 | 66.09% |
| Acute Oral Toxicity (c) | III | 0.7602 | 76.02% |
| Estrogen receptor binding | - | 0.9204 | 92.04% |
| Androgen receptor binding | - | 0.8655 | 86.55% |
| Thyroid receptor binding | - | 0.8931 | 89.31% |
| Glucocorticoid receptor binding | - | 0.7736 | 77.36% |
| Aromatase binding | - | 0.8886 | 88.86% |
| PPAR gamma | + | 0.6910 | 69.10% |
| Honey bee toxicity | - | 0.9763 | 97.63% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.8035 | 80.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.79% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.43% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.03% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.60% | 94.73% |
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 | 24776537 |
| LOTUS | LTS0268343 |
| wikiData | Q77561656 |