Indol-2-one
| Internal ID | 7682bf30-a925-47d7-9814-6d87cf891d1c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H |
| InChI Key | QNLOWBMKUIXCOW-UHFFFAOYSA-N |
| Popularity | 194 references in papers |
| Molecular Formula | C8H5NO |
| Molecular Weight | 131.13 g/mol |
| Exact Mass | 131.037113783 g/mol |
| Topological Polar Surface Area (TPSA) | 29.40 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| indolone |
| 2H-indol-2-one |
| indolon |
| oxoindole |
| W6P |
| INDOLE-2-ONE |
| SCHEMBL126293 |
| CHEBI:51630 |
| QNLOWBMKUIXCOW-UHFFFAOYSA-N |
| Q27122692 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7818 | 78.18% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Plasma membrane | 0.5221 | 52.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9628 | 96.28% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8395 | 83.95% |
| P-glycoprotein inhibitior | - | 0.9896 | 98.96% |
| P-glycoprotein substrate | - | 0.9807 | 98.07% |
| CYP3A4 substrate | - | 0.7051 | 70.51% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | - | 0.8315 | 83.15% |
| CYP3A4 inhibition | - | 0.7108 | 71.08% |
| CYP2C9 inhibition | - | 0.6438 | 64.38% |
| CYP2C19 inhibition | - | 0.5094 | 50.94% |
| CYP2D6 inhibition | - | 0.5655 | 56.55% |
| CYP1A2 inhibition | + | 0.8579 | 85.79% |
| CYP2C8 inhibition | - | 0.9495 | 94.95% |
| CYP inhibitory promiscuity | + | 0.6162 | 61.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5672 | 56.72% |
| Eye corrosion | - | 0.8206 | 82.06% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | - | 0.6005 | 60.05% |
| Skin corrosion | - | 0.8846 | 88.46% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8506 | 85.06% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | + | 0.7802 | 78.02% |
| skin sensitisation | - | 0.6633 | 66.33% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5446 | 54.46% |
| Nephrotoxicity | + | 0.6939 | 69.39% |
| Acute Oral Toxicity (c) | III | 0.5238 | 52.38% |
| Estrogen receptor binding | - | 0.8587 | 85.87% |
| Androgen receptor binding | - | 0.5253 | 52.53% |
| Thyroid receptor binding | - | 0.6364 | 63.64% |
| Glucocorticoid receptor binding | - | 0.8419 | 84.19% |
| Aromatase binding | - | 0.6381 | 63.81% |
| PPAR gamma | - | 0.6622 | 66.22% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7552 | 75.52% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.15% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.88% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
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 | 17904787 |
| LOTUS | LTS0125607 |
| wikiData | Q27122692 |