3-Ethoxymethyl-5,6,7,8-tetrahydroindolizin-8-one
| Internal ID | d2be3f72-e238-42e1-b88a-b1e6fae34775 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-(ethoxymethyl)-6,7-dihydro-5H-indolizin-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3 |
| InChI Key | BOZPTHCSOXMEHQ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H15NO2 |
| Molecular Weight | 193.24 g/mol |
| Exact Mass | 193.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 31.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| BOZPTHCSOXMEHQ-UHFFFAOYSA- |
| 8(5H)-indolizinone, 3-(ethoxymethyl)-6,7-dihydro- |
| InChI=1/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8857 | 88.57% |
| Blood Brain Barrier | + | 0.7788 | 77.88% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5694 | 56.94% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9429 | 94.29% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7839 | 78.39% |
| P-glycoprotein inhibitior | - | 0.9479 | 94.79% |
| P-glycoprotein substrate | - | 0.8916 | 89.16% |
| CYP3A4 substrate | - | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 0.7724 | 77.24% |
| CYP2D6 substrate | - | 0.8332 | 83.32% |
| CYP3A4 inhibition | - | 0.7979 | 79.79% |
| CYP2C9 inhibition | - | 0.6553 | 65.53% |
| CYP2C19 inhibition | - | 0.7568 | 75.68% |
| CYP2D6 inhibition | - | 0.5905 | 59.05% |
| CYP1A2 inhibition | + | 0.7260 | 72.60% |
| CYP2C8 inhibition | - | 0.9200 | 92.00% |
| CYP inhibitory promiscuity | + | 0.6406 | 64.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6598 | 65.98% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.8971 | 89.71% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6586 | 65.86% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8200 | 82.00% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6022 | 60.22% |
| Acute Oral Toxicity (c) | III | 0.6095 | 60.95% |
| Estrogen receptor binding | + | 0.6354 | 63.54% |
| Androgen receptor binding | - | 0.7013 | 70.13% |
| Thyroid receptor binding | - | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | - | 0.6796 | 67.96% |
| Aromatase binding | - | 0.6336 | 63.36% |
| PPAR gamma | - | 0.6174 | 61.74% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8004 | 80.04% |
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 | 97.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.84% | 94.45% |
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