4-(3-hydroxybutyl)-2-methyl-2H-furan-5-one
| Internal ID | 25cc39ba-ebb5-438e-a466-d36640d8c4fa |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-(3-hydroxybutyl)-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-6(10)3-4-8-5-7(2)12-9(8)11/h5-7,10H,3-4H2,1-2H3 |
| InChI Key | MOBABDZHHJLIFI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6337 | 63.37% |
| Blood Brain Barrier | + | 0.5105 | 51.05% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6933 | 69.33% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6070 | 60.70% |
| BSEP inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | - | 0.9065 | 90.65% |
| CYP3A4 substrate | - | 0.5589 | 55.89% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.8459 | 84.59% |
| CYP2C9 inhibition | - | 0.9428 | 94.28% |
| CYP2C19 inhibition | - | 0.8985 | 89.85% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.7716 | 77.16% |
| CYP2C8 inhibition | - | 0.9901 | 99.01% |
| CYP inhibitory promiscuity | - | 0.8874 | 88.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.6052 | 60.52% |
| Eye corrosion | - | 0.9430 | 94.30% |
| Eye irritation | - | 0.5079 | 50.79% |
| Skin irritation | + | 0.6274 | 62.74% |
| Skin corrosion | - | 0.7552 | 75.52% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6847 | 68.47% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | + | 0.4828 | 48.28% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5552 | 55.52% |
| Acute Oral Toxicity (c) | III | 0.5976 | 59.76% |
| Estrogen receptor binding | - | 0.8794 | 87.94% |
| Androgen receptor binding | - | 0.8294 | 82.94% |
| Thyroid receptor binding | - | 0.8227 | 82.27% |
| Glucocorticoid receptor binding | - | 0.7401 | 74.01% |
| Aromatase binding | - | 0.9217 | 92.17% |
| PPAR gamma | - | 0.9191 | 91.91% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8013 | 80.13% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.13% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063992 |
| LOTUS | LTS0070499 |
| wikiData | Q104171905 |