2-(1H-Indol-2-yl)acetamide
| Internal ID | 435fa611-fdc5-454b-ae1c-542a8d993ed3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-(1H-indol-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10N2O/c11-10(13)6-8-5-7-3-1-2-4-9(7)12-8/h1-5,12H,6H2,(H2,11,13) |
| InChI Key | VBHFPIWVTVHWES-UHFFFAOYSA-N |
| Popularity | 43 references in papers |
| Molecular Formula | C10H10N2O |
| Molecular Weight | 174.20 g/mol |
| Exact Mass | 174.079312947 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 25768-85-8 |
| 1H-Indoleacetamide |
| 31212-21-2 |
| indole-2-acetamide |
| indolacetamide |
| indole-2-carboxyamide |
| SCHEMBL630523 |
| DTXSID60185140 |
| VBHFPIWVTVHWES-UHFFFAOYSA-N |
| A877484 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8559 | 85.59% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4651 | 46.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7830 | 78.30% |
| P-glycoprotein inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein substrate | - | 0.9624 | 96.24% |
| CYP3A4 substrate | - | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7650 | 76.50% |
| CYP3A4 inhibition | - | 0.6496 | 64.96% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.7525 | 75.25% |
| CYP1A2 inhibition | + | 0.5656 | 56.56% |
| CYP2C8 inhibition | - | 0.8056 | 80.56% |
| CYP inhibitory promiscuity | + | 0.5969 | 59.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.5982 | 59.82% |
| Skin irritation | - | 0.7847 | 78.47% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7586 | 75.86% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9022 | 90.22% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7777 | 77.77% |
| Acute Oral Toxicity (c) | III | 0.7589 | 75.89% |
| Estrogen receptor binding | - | 0.7707 | 77.07% |
| Androgen receptor binding | - | 0.6625 | 66.25% |
| Thyroid receptor binding | - | 0.6553 | 65.53% |
| Glucocorticoid receptor binding | + | 0.5705 | 57.05% |
| Aromatase binding | + | 0.7674 | 76.74% |
| PPAR gamma | - | 0.5321 | 53.21% |
| Honey bee toxicity | - | 0.9852 | 98.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9365 | 93.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.95% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.61% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.58% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.25% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.54% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 18654263 |
| LOTUS | LTS0196447 |
| wikiData | Q83056119 |