(+/-)-2-Hydroxy-2-methyldihydrofuran-3(2h)-one
| Internal ID | d19ce414-23fc-4e58-a524-5700b9edce64 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | 2-hydroxy-2-methyloxolan-3-one |
| SMILES (Canonical) | CC1(C(=O)CCO1)O |
| SMILES (Isomeric) | CC1(C(=O)CCO1)O |
| InChI | InChI=1S/C5H8O3/c1-5(7)4(6)2-3-8-5/h7H,2-3H2,1H3 |
| InChI Key | SDZFQGFPZSKQIA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H8O3 |
| Molecular Weight | 116.11 g/mol |
| Exact Mass | 116.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9277 | 92.77% |
| Caco-2 | + | 0.5735 | 57.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8420 | 84.20% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9720 | 97.20% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | - | 0.9868 | 98.68% |
| P-glycoprotein substrate | - | 0.9918 | 99.18% |
| CYP3A4 substrate | - | 0.6308 | 63.08% |
| CYP2C9 substrate | - | 0.6258 | 62.58% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.9689 | 96.89% |
| CYP2C9 inhibition | - | 0.8998 | 89.98% |
| CYP2C19 inhibition | - | 0.9205 | 92.05% |
| CYP2D6 inhibition | - | 0.9718 | 97.18% |
| CYP1A2 inhibition | - | 0.8383 | 83.83% |
| CYP2C8 inhibition | - | 0.9915 | 99.15% |
| CYP inhibitory promiscuity | - | 0.9768 | 97.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5964 | 59.64% |
| Eye corrosion | - | 0.8087 | 80.87% |
| Eye irritation | + | 0.9291 | 92.91% |
| Skin irritation | + | 0.5656 | 56.56% |
| Skin corrosion | - | 0.6044 | 60.44% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7624 | 76.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7232 | 72.32% |
| skin sensitisation | - | 0.9141 | 91.41% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7616 | 76.16% |
| Acute Oral Toxicity (c) | III | 0.5706 | 57.06% |
| Estrogen receptor binding | - | 0.8883 | 88.83% |
| Androgen receptor binding | - | 0.8673 | 86.73% |
| Thyroid receptor binding | - | 0.8845 | 88.45% |
| Glucocorticoid receptor binding | - | 0.9064 | 90.64% |
| Aromatase binding | - | 0.8785 | 87.85% |
| PPAR gamma | - | 0.9214 | 92.14% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.7349 | 73.49% |
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 | 93.84% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.46% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
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 | 10909541 |
| LOTUS | LTS0112376 |
| wikiData | Q105250932 |