6-Bromo-3-hydroxy-3-methylindolin-2-one
| Internal ID | 279020fa-9183-4f45-807d-5752aa358e08 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 6-bromo-3-hydroxy-3-methyl-1H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8BrNO2/c1-9(13)6-3-2-5(10)4-7(6)11-8(9)12/h2-4,13H,1H3,(H,11,12) |
| InChI Key | IGRQAUGYEAXYJY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H8BrNO2 |
| Molecular Weight | 242.07 g/mol |
| Exact Mass | 240.97384 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 6-bromo-3-hydroxy-3-methylindolin-2-one |
| 6-bromo-3-hydroxy-3-methyl-1H-indol-2-one |
| 2H-Indol-2-one, 6-bromo-1,3-dihydro-3-hydroxy-3-methyl- |
| SCHEMBL11829 |
| IGRQAUGYEAXYJY-UHFFFAOYSA-N |
| DTXSID801216260 |
| CS-0514264 |
| FT-0734644 |
| 6-bromo-3-hydroxy-3-methyl-1,3-dihydro-indol-2-one |
| 6-Bromo-1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.8357 | 83.57% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5704 | 57.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9481 | 94.81% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.9482 | 94.82% |
| CYP3A4 substrate | - | 0.5468 | 54.68% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.8294 | 82.94% |
| CYP2C9 inhibition | - | 0.6405 | 64.05% |
| CYP2C19 inhibition | - | 0.5180 | 51.80% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | + | 0.6205 | 62.05% |
| CYP2C8 inhibition | - | 0.8908 | 89.08% |
| CYP inhibitory promiscuity | + | 0.6388 | 63.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.4942 | 49.42% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.8036 | 80.36% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8124 | 81.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8779 | 87.79% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.7605 | 76.05% |
| skin sensitisation | - | 0.7925 | 79.25% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5980 | 59.80% |
| Acute Oral Toxicity (c) | III | 0.6255 | 62.55% |
| Estrogen receptor binding | + | 0.6125 | 61.25% |
| Androgen receptor binding | - | 0.4841 | 48.41% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | - | 0.5265 | 52.65% |
| Aromatase binding | - | 0.6249 | 62.49% |
| PPAR gamma | - | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.9763 | 97.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4640 | 46.40% |
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 | 96.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.12% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.19% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.49% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.51% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.00% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.55% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.46% | 80.00% |
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 | 66580258 |
| LOTUS | LTS0140385 |
| wikiData | Q104168777 |