2-Indolylacetic acid
| Internal ID | ce9b285a-19d7-4ec8-a060-10af1c2f2d9d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | 2-(1H-indol-2-yl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9NO2/c12-10(13)6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6H2,(H,12,13) |
| InChI Key | QOPBEBWGSGFROG-UHFFFAOYSA-N |
| Popularity | 806 references in papers |
| Molecular Formula | C10H9NO2 |
| Molecular Weight | 175.18 g/mol |
| Exact Mass | 175.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 32588-36-6 |
| 2-(1H-indol-2-yl)acetic Acid |
| (1H-Indol-2-yl)-acetic acid |
| MFCD00957069 |
| Indoleacetic Acid-d4 |
| Indol-2-ylacetic acid |
| 1H-Indole-2-acetic acid |
| 2-(2-Indolyl)acetic Acid |
| Indol-2-yl-essigsaeure |
| 1H-indol-2-ylacetic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7547 | 75.47% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.3909 | 39.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8712 | 87.12% |
| P-glycoprotein inhibitior | - | 0.9879 | 98.79% |
| P-glycoprotein substrate | - | 0.9842 | 98.42% |
| CYP3A4 substrate | - | 0.7193 | 71.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7907 | 79.07% |
| CYP3A4 inhibition | - | 0.9253 | 92.53% |
| CYP2C9 inhibition | - | 0.7674 | 76.74% |
| CYP2C19 inhibition | - | 0.8950 | 89.50% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.8684 | 86.84% |
| CYP2C8 inhibition | - | 0.7459 | 74.59% |
| CYP inhibitory promiscuity | - | 0.9316 | 93.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7012 | 70.12% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | + | 0.9628 | 96.28% |
| Skin irritation | - | 0.6713 | 67.13% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7961 | 79.61% |
| Micronuclear | + | 0.6833 | 68.33% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8526 | 85.26% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7726 | 77.26% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | - | 0.8635 | 86.35% |
| Androgen receptor binding | - | 0.6922 | 69.22% |
| Thyroid receptor binding | - | 0.7692 | 76.92% |
| Glucocorticoid receptor binding | - | 0.5213 | 52.13% |
| Aromatase binding | + | 0.6091 | 60.91% |
| PPAR gamma | + | 0.6121 | 61.21% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7909 | 79.09% |
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 |
|---|---|---|---|---|
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.21% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.37% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.96% | 96.09% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 85.96% | 88.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.83% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.13% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.96% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.01% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.41% | 99.17% |
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 | 4371752 |
| LOTUS | LTS0025288 |
| wikiData | Q72482904 |