2-(1H-indol-3-yl)-2-oxoacetamide
| Internal ID | 7c01cf64-f5e8-40de-930f-4298dcc5f651 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-(1H-indol-3-yl)-2-oxoacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8N2O2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H,(H2,11,14) |
| InChI Key | AWMLDBKLOPNOAR-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C10H8N2O2 |
| Molecular Weight | 188.18 g/mol |
| Exact Mass | 188.058577502 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 5548-10-7 |
| 2-(1H-indol-3-yl)-2-oxoacetamide |
| 1H-Indole-3-acetamide, alpha-oxo- |
| 3-Indoleglyoxamide |
| KXX3TD5OZF |
| NSC-56129 |
| 2-(1H-Indol-3-yl)-2-oxoethanamide; 3-Indoleglyoxamide; NSC 56129 |
| NSC56129 |
| UNII-KXX3TD5OZF |
| SCHEMBL25342 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7499 | 74.99% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4730 | 47.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9610 | 96.10% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8873 | 88.73% |
| P-glycoprotein inhibitior | - | 0.9769 | 97.69% |
| P-glycoprotein substrate | - | 0.9292 | 92.92% |
| CYP3A4 substrate | - | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.9033 | 90.33% |
| CYP2C9 inhibition | - | 0.8386 | 83.86% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | + | 0.6785 | 67.85% |
| CYP2C8 inhibition | - | 0.8245 | 82.45% |
| CYP inhibitory promiscuity | - | 0.7226 | 72.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.5398 | 53.98% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.7029 | 70.29% |
| Skin irritation | - | 0.7325 | 73.25% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7235 | 72.35% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6198 | 61.98% |
| skin sensitisation | - | 0.9391 | 93.91% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7873 | 78.73% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | - | 0.5672 | 56.72% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.7078 | 70.78% |
| Aromatase binding | + | 0.7975 | 79.75% |
| PPAR gamma | - | 0.6786 | 67.86% |
| Honey bee toxicity | - | 0.9538 | 95.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9133 | 91.33% |
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 | 97.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.98% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.46% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.69% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.09% | 88.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.84% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73227 |
| LOTUS | LTS0224660 |
| wikiData | Q83077515 |