6-Propyl-2h-pyran-2-one
| Internal ID | 954b284f-5cc9-4325-9a43-26886b58ef3f |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-propylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O2/c1-2-4-7-5-3-6-8(9)10-7/h3,5-6H,2,4H2,1H3 |
| InChI Key | DIYWMJFAVIYCGH-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H10O2 |
| Molecular Weight | 138.16 g/mol |
| Exact Mass | 138.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 2H-Pyran-2-one, 6-propyl- |
| 5247-93-8 |
| BCB02_000145 |
| SCHEMBL981554 |
| DTXSID50425002 |
| BCB03_000242 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.8912 | 89.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5771 | 57.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9348 | 93.48% |
| P-glycoprotein inhibitior | - | 0.9871 | 98.71% |
| P-glycoprotein substrate | - | 0.9142 | 91.42% |
| CYP3A4 substrate | - | 0.7037 | 70.37% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | - | 0.8989 | 89.89% |
| CYP2C9 inhibition | - | 0.8225 | 82.25% |
| CYP2C19 inhibition | - | 0.5101 | 51.01% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | + | 0.6761 | 67.61% |
| CYP2C8 inhibition | - | 0.9335 | 93.35% |
| CYP inhibitory promiscuity | - | 0.8623 | 86.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Warning | 0.4740 | 47.40% |
| Eye corrosion | + | 0.5322 | 53.22% |
| Eye irritation | + | 0.9218 | 92.18% |
| Skin irritation | + | 0.6724 | 67.24% |
| Skin corrosion | - | 0.8322 | 83.22% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7033 | 70.33% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.5432 | 54.32% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6257 | 62.57% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5152 | 51.52% |
| Acute Oral Toxicity (c) | III | 0.8655 | 86.55% |
| Estrogen receptor binding | - | 0.9483 | 94.83% |
| Androgen receptor binding | - | 0.8731 | 87.31% |
| Thyroid receptor binding | - | 0.8736 | 87.36% |
| Glucocorticoid receptor binding | - | 0.7853 | 78.53% |
| Aromatase binding | - | 0.9020 | 90.20% |
| PPAR gamma | - | 0.8172 | 81.72% |
| Honey bee toxicity | - | 0.9776 | 97.76% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5876 | 58.76% |
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 | 97.93% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.23% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.18% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.68% | 93.31% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.15% | 93.65% |
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 | 6610108 |
| LOTUS | LTS0168139 |
| wikiData | Q77563983 |