6-n-Pentenyl-2h-pyran-2-one
| Internal ID | 3e274b8a-a1e0-4399-82aa-e862d6cb3d1e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-pent-1-enylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h4-8H,2-3H2,1H3 |
| InChI Key | GVUAFSNSBZBVES-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL3936551 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9456 | 94.56% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Plasma membrane | 0.5153 | 51.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9121 | 91.21% |
| P-glycoprotein inhibitior | - | 0.9842 | 98.42% |
| P-glycoprotein substrate | - | 0.9378 | 93.78% |
| CYP3A4 substrate | - | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.8327 | 83.27% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | + | 0.5547 | 55.47% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | + | 0.6856 | 68.56% |
| CYP2C8 inhibition | - | 0.9184 | 91.84% |
| CYP inhibitory promiscuity | - | 0.6257 | 62.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4491 | 44.91% |
| Eye corrosion | + | 0.5276 | 52.76% |
| Eye irritation | + | 0.9603 | 96.03% |
| Skin irritation | + | 0.6647 | 66.47% |
| Skin corrosion | - | 0.8674 | 86.74% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6848 | 68.48% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7377 | 73.77% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5812 | 58.12% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4680 | 46.80% |
| Acute Oral Toxicity (c) | III | 0.8074 | 80.74% |
| Estrogen receptor binding | - | 0.8002 | 80.02% |
| Androgen receptor binding | - | 0.8804 | 88.04% |
| Thyroid receptor binding | - | 0.8229 | 82.29% |
| Glucocorticoid receptor binding | - | 0.6346 | 63.46% |
| Aromatase binding | - | 0.6796 | 67.96% |
| PPAR gamma | - | 0.6593 | 65.93% |
| Honey bee toxicity | - | 0.9690 | 96.90% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8010 | 80.10% |
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 | 96.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.72% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.38% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.80% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.78% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.17% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53859969 |
| LOTUS | LTS0069328 |
| wikiData | Q105021715 |