3H-Indol-3-one, 6-bromo-2-(methylthio)-
| Internal ID | 05fc1c06-233b-4a40-b97f-30490f4b9e41 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 6-bromo-2-methylsulfanylindol-3-one |
| SMILES (Canonical) | CSC1=NC2=C(C1=O)C=CC(=C2)Br |
| SMILES (Isomeric) | CSC1=NC2=C(C1=O)C=CC(=C2)Br |
| InChI | InChI=1S/C9H6BrNOS/c1-13-9-8(12)6-3-2-5(10)4-7(6)11-9/h2-4H,1H3 |
| InChI Key | FGSMWRIKDCAOHH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H6BrNOS |
| Molecular Weight | 256.12 g/mol |
| Exact Mass | 254.93535 g/mol |
| Topological Polar Surface Area (TPSA) | 54.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 6-bromo-2-methylsulfanylindol-3-one |
| FGSMWRIKDCAOHH-UHFFFAOYSA-N |
| 6-Bromo-2-(methylsulfanyl)-3H-indol-3-one # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5412 | 54.12% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6178 | 61.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9647 | 96.47% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7809 | 78.09% |
| P-glycoprotein inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein substrate | - | 0.9591 | 95.91% |
| CYP3A4 substrate | - | 0.5911 | 59.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.6379 | 63.79% |
| CYP2C9 inhibition | - | 0.5228 | 52.28% |
| CYP2C19 inhibition | + | 0.7363 | 73.63% |
| CYP2D6 inhibition | - | 0.8979 | 89.79% |
| CYP1A2 inhibition | + | 0.9388 | 93.88% |
| CYP2C8 inhibition | - | 0.9224 | 92.24% |
| CYP inhibitory promiscuity | + | 0.8559 | 85.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7223 | 72.23% |
| Carcinogenicity (trinary) | Non-required | 0.5438 | 54.38% |
| Eye corrosion | - | 0.9477 | 94.77% |
| Eye irritation | + | 0.9812 | 98.12% |
| Skin irritation | - | 0.7219 | 72.19% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8047 | 80.47% |
| Micronuclear | + | 0.6227 | 62.27% |
| Hepatotoxicity | + | 0.7787 | 77.87% |
| skin sensitisation | - | 0.7617 | 76.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6142 | 61.42% |
| Nephrotoxicity | + | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | III | 0.5891 | 58.91% |
| Estrogen receptor binding | - | 0.5374 | 53.74% |
| Androgen receptor binding | + | 0.7543 | 75.43% |
| Thyroid receptor binding | - | 0.6256 | 62.56% |
| Glucocorticoid receptor binding | - | 0.5664 | 56.64% |
| Aromatase binding | + | 0.6442 | 64.42% |
| PPAR gamma | + | 0.6039 | 60.39% |
| Honey bee toxicity | - | 0.8894 | 88.94% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7935 | 79.35% |
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 | 95.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.80% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.82% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.65% | 93.40% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.32% | 96.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.20% | 95.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.60% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.12% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.50% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.41% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.67% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.65% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 618037 |
| LOTUS | LTS0141905 |
| wikiData | Q104995048 |