1-[4-(Hydroxymethyl)oxolan-3-yl]ethanone
| Internal ID | 2250879d-f078-4be1-a5fc-8809bb17d77e |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 1-[4-(hydroxymethyl)oxolan-3-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12O3/c1-5(9)7-4-10-3-6(7)2-8/h6-8H,2-4H2,1H3 |
| InChI Key | LMAUXMRDLALLNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H12O3 |
| Molecular Weight | 144.17 g/mol |
| Exact Mass | 144.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-[4-(Hydroxymethyl)oxolan-3-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-4-hydroxymethyloxolan-3-ylethanone.jpg "2D Structure of 1-[4-(Hydroxymethyl)oxolan-3-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.7537 | 75.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6008 | 60.08% |
| OATP2B1 inhibitior | - | 0.8312 | 83.12% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9263 | 92.63% |
| CYP3A4 substrate | - | 0.6422 | 64.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.9275 | 92.75% |
| CYP2C9 inhibition | - | 0.7892 | 78.92% |
| CYP2C19 inhibition | - | 0.7385 | 73.85% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.8254 | 82.54% |
| CYP2C8 inhibition | - | 0.9864 | 98.64% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5820 | 58.20% |
| Eye corrosion | - | 0.8388 | 83.88% |
| Eye irritation | + | 0.8747 | 87.47% |
| Skin irritation | - | 0.6694 | 66.94% |
| Skin corrosion | - | 0.8772 | 87.72% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8542 | 85.42% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5602 | 56.02% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.5098 | 50.98% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6070 | 60.70% |
| Acute Oral Toxicity (c) | III | 0.5386 | 53.86% |
| Estrogen receptor binding | - | 0.8571 | 85.71% |
| Androgen receptor binding | - | 0.6597 | 65.97% |
| Thyroid receptor binding | - | 0.9258 | 92.58% |
| Glucocorticoid receptor binding | - | 0.7002 | 70.02% |
| Aromatase binding | - | 0.7907 | 79.07% |
| PPAR gamma | - | 0.8684 | 86.84% |
| Honey bee toxicity | - | 0.9119 | 91.19% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.6452 | 64.52% |
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 | 94.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.63% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.34% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.26% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.38% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.56% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.51% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130036247 |
| LOTUS | LTS0273589 |
| wikiData | Q105153825 |