4,6-dibromo-3-hydroxy-3-methyl-1H-indol-2-one
| Internal ID | 2b0bb449-661b-403f-b289-35a3034c901d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 4,6-dibromo-3-hydroxy-3-methyl-1H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H7Br2NO2/c1-9(14)7-5(11)2-4(10)3-6(7)12-8(9)13/h2-3,14H,1H3,(H,12,13) |
| InChI Key | XHDCVOFRPKDQQT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H7Br2NO2 |
| Molecular Weight | 320.96 g/mol |
| Exact Mass | 320.88230 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.7624 | 76.24% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5704 | 57.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8946 | 89.46% |
| P-glycoprotein inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein substrate | - | 0.9122 | 91.22% |
| CYP3A4 substrate | - | 0.5903 | 59.03% |
| 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 | - | 0.9404 | 94.04% |
| 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 | + | 0.8292 | 82.92% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6806 | 68.06% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.7137 | 71.37% |
| skin sensitisation | - | 0.7925 | 79.25% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6001 | 60.01% |
| Acute Oral Toxicity (c) | III | 0.6255 | 62.55% |
| Estrogen receptor binding | + | 0.6475 | 64.75% |
| Androgen receptor binding | + | 0.5204 | 52.04% |
| Thyroid receptor binding | + | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | - | 0.6147 | 61.47% |
| PPAR gamma | - | 0.5291 | 52.91% |
| Honey bee toxicity | - | 0.9452 | 94.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.00% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.06% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.03% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.00% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.88% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.87% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10358674 |
| LOTUS | LTS0167558 |
| wikiData | Q105328023 |