2,4,6-tribromo-3-[(S)-methylsulfinyl]-1H-indole
| Internal ID | 35b5f66a-298f-4609-908e-4fc24d93fc69 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,4,6-tribromo-3-[(S)-methylsulfinyl]-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H6Br3NOS/c1-15(14)8-7-5(11)2-4(10)3-6(7)13-9(8)12/h2-3,13H,1H3/t15-/m0/s1 |
| InChI Key | SSXBWYWPNBZASD-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H6Br3NOS |
| Molecular Weight | 415.93 g/mol |
| Exact Mass | 414.76997 g/mol |
| Topological Polar Surface Area (TPSA) | 52.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,4,6-tribromo-3-[(S)-methylsulfinyl]-1H-indole](https://plantaedb.com/storage/docs/compounds/2023/11/246-tribromo-3-s-methylsulfinyl-1h-indole.jpg "2D Structure of 2,4,6-tribromo-3-[(S)-methylsulfinyl]-1H-indole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.5957 | 59.57% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.8828 | 88.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8497 | 84.97% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.8879 | 88.79% |
| CYP3A4 substrate | - | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8091 | 80.91% |
| CYP3A4 inhibition | - | 0.5725 | 57.25% |
| CYP2C9 inhibition | + | 0.5668 | 56.68% |
| CYP2C19 inhibition | + | 0.5985 | 59.85% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | + | 0.8492 | 84.92% |
| CYP2C8 inhibition | - | 0.8830 | 88.30% |
| CYP inhibitory promiscuity | + | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5962 | 59.62% |
| Carcinogenicity (trinary) | Non-required | 0.5746 | 57.46% |
| Eye corrosion | - | 0.9462 | 94.62% |
| Eye irritation | + | 0.5794 | 57.94% |
| Skin irritation | - | 0.7240 | 72.40% |
| Skin corrosion | - | 0.9088 | 90.88% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5561 | 55.61% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7704 | 77.04% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7327 | 73.27% |
| Acute Oral Toxicity (c) | III | 0.4582 | 45.82% |
| Estrogen receptor binding | + | 0.5434 | 54.34% |
| Androgen receptor binding | + | 0.5371 | 53.71% |
| Thyroid receptor binding | - | 0.6064 | 60.64% |
| Glucocorticoid receptor binding | + | 0.5395 | 53.95% |
| Aromatase binding | + | 0.5747 | 57.47% |
| PPAR gamma | + | 0.5912 | 59.12% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9339 | 93.39% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.06% | 85.30% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.79% | 80.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.88% | 92.94% |
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 | 163194312 |
| LOTUS | LTS0023758 |
| wikiData | Q105260006 |