2,3,6-Tribromo-4,5-dihydroxybenzyl methyl sulfone
| Internal ID | 2068cbaf-432c-4320-9e59-0d7367f49210 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 3,4,6-tribromo-5-(methylsulfonylmethyl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7Br3O4S/c1-16(14,15)2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3 |
| InChI Key | UQYHDNQXPJKICE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C8H7Br3O4S |
| Molecular Weight | 438.92 g/mol |
| Exact Mass | 437.75947 g/mol |
| Topological Polar Surface Area (TPSA) | 83.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| BDBM50589083 |
| 2,3,6-tribromo-4,5-dihydroxybenzyl methyl sulfone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9037 | 90.37% |
| Caco-2 | - | 0.5226 | 52.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6554 | 65.54% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7847 | 78.47% |
| P-glycoprotein inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein substrate | - | 0.9678 | 96.78% |
| CYP3A4 substrate | - | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7510 | 75.10% |
| CYP3A4 inhibition | - | 0.8666 | 86.66% |
| CYP2C9 inhibition | - | 0.6771 | 67.71% |
| CYP2C19 inhibition | - | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.8761 | 87.61% |
| CYP1A2 inhibition | - | 0.5836 | 58.36% |
| CYP2C8 inhibition | - | 0.9269 | 92.69% |
| CYP inhibitory promiscuity | - | 0.8258 | 82.58% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | + | 0.5242 | 52.42% |
| Carcinogenicity (trinary) | Non-required | 0.5989 | 59.89% |
| Eye corrosion | - | 0.9104 | 91.04% |
| Eye irritation | + | 0.8334 | 83.34% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.8512 | 85.12% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5919 | 59.19% |
| Micronuclear | + | 0.6681 | 66.81% |
| Hepatotoxicity | + | 0.7266 | 72.66% |
| skin sensitisation | - | 0.7692 | 76.92% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5051 | 50.51% |
| Acute Oral Toxicity (c) | III | 0.5678 | 56.78% |
| Estrogen receptor binding | - | 0.6284 | 62.84% |
| Androgen receptor binding | - | 0.7169 | 71.69% |
| Thyroid receptor binding | - | 0.8127 | 81.27% |
| Glucocorticoid receptor binding | - | 0.5401 | 54.01% |
| Aromatase binding | - | 0.8640 | 86.40% |
| PPAR gamma | - | 0.5094 | 50.94% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.36% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.98% | 83.57% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.35% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.70% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.52% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.02% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16757398 |
| LOTUS | LTS0252490 |
| wikiData | Q105277566 |