3-Methyl-1H-indole-2-carboxylic acid
| Internal ID | abcb0bd0-d574-44e8-a3fb-6a57874ac33f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 3-methyl-1H-indole-2-carboxylic acid |
| SMILES (Canonical) | CC1=C(NC2=CC=CC=C12)C(=O)O |
| SMILES (Isomeric) | CC1=C(NC2=CC=CC=C12)C(=O)O |
| InChI | InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13) |
| InChI Key | NCXGWFIXUJHVLI-UHFFFAOYSA-N |
| Popularity | 16 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 | 2.30 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 10590-73-5 |
| 3-Methyl-2-indolic acid |
| 3-Methylindole-2-carboxylic acid |
| MFCD01652241 |
| 3-METHYL-1H-INDOLE-2-CARBOXYLICACID |
| 1H-Indole-2-carboxylic acid, 3-methyl- |
| Methylindolcarbonsaure |
| SCHEMBL2399274 |
| CHEBI:85902 |
| DTXSID50372921 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6136 | 61.36% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5267 | 52.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8040 | 80.40% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9664 | 96.64% |
| CYP3A4 substrate | - | 0.6305 | 63.05% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.9116 | 91.16% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.8888 | 88.88% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.9691 | 96.91% |
| CYP1A2 inhibition | + | 0.5555 | 55.55% |
| CYP2C8 inhibition | - | 0.8367 | 83.67% |
| CYP inhibitory promiscuity | - | 0.9071 | 90.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7175 | 71.75% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | + | 0.9831 | 98.31% |
| Skin irritation | - | 0.6603 | 66.03% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7032 | 70.32% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9102 | 91.02% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5571 | 55.71% |
| Acute Oral Toxicity (c) | III | 0.4443 | 44.43% |
| Estrogen receptor binding | - | 0.8110 | 81.10% |
| Androgen receptor binding | - | 0.6318 | 63.18% |
| Thyroid receptor binding | - | 0.6827 | 68.27% |
| Glucocorticoid receptor binding | - | 0.5599 | 55.99% |
| Aromatase binding | - | 0.7070 | 70.70% |
| PPAR gamma | + | 0.5929 | 59.29% |
| Honey bee toxicity | - | 0.9880 | 98.80% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7324 | 73.24% |
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 | 95.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.29% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.37% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.41% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.39% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.46% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.13% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.83% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2752638 |
| LOTUS | LTS0249320 |
| wikiData | Q27158781 |