2-Ethyl-6,7-dihydro-7-hydroxy-3(5h)-indolizinone
| Internal ID | c16011d5-6328-4690-843e-43299a723826 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 2-ethyl-7-hydroxy-6,7-dihydro-5H-indolizin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13NO2/c1-2-7-5-8-6-9(12)3-4-11(8)10(7)13/h5-6,9,12H,2-4H2,1H3 |
| InChI Key | PWQZDYTXQWLBBF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H13NO2 |
| Molecular Weight | 179.22 g/mol |
| Exact Mass | 179.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9056 | 90.56% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7925 | 79.25% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.7937 | 79.37% |
| CYP3A4 substrate | - | 0.5361 | 53.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8261 | 82.61% |
| CYP3A4 inhibition | - | 0.8840 | 88.40% |
| CYP2C9 inhibition | - | 0.7661 | 76.61% |
| CYP2C19 inhibition | - | 0.7739 | 77.39% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | - | 0.9760 | 97.60% |
| CYP inhibitory promiscuity | - | 0.6313 | 63.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5410 | 54.10% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | + | 0.8056 | 80.56% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9078 | 90.78% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6641 | 66.41% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | III | 0.5870 | 58.70% |
| Estrogen receptor binding | - | 0.9321 | 93.21% |
| Androgen receptor binding | - | 0.7082 | 70.82% |
| Thyroid receptor binding | - | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | - | 0.6952 | 69.52% |
| Aromatase binding | - | 0.8530 | 85.30% |
| PPAR gamma | - | 0.7815 | 78.15% |
| Honey bee toxicity | - | 0.9475 | 94.75% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | - | 0.8527 | 85.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.64% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.41% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.25% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.90% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.40% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
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 | 78144645 |
| LOTUS | LTS0181524 |
| wikiData | Q104195488 |