Pyrocatechol, 4-methyl-3,5,6-tribromo-
| Internal ID | b96a1dda-6a93-4a52-8dce-440aef8b23f9 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 3,4,6-tribromo-5-methylbenzene-1,2-diol |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1Br)Br)O)O)Br |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1Br)Br)O)O)Br |
| InChI | InChI=1S/C7H5Br3O2/c1-2-3(8)5(10)7(12)6(11)4(2)9/h11-12H,1H3 |
| InChI Key | KMNDTYWRUVCTHV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H5Br3O2 |
| Molecular Weight | 360.82 g/mol |
| Exact Mass | 359.78192 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| RefChem:1065697 |
| 56759-56-9 |
| Pyrocatechol, 4-methyl-3,5,6-tribromo- |
| CHEMBL228478 |
| 6-Hydroxy-2,4,5-tribromo-m-cresol |
| 4-Methyl-3,5,6-tribromopyrocatechol |
| BRN 2263389 |
| m-Cresol, 6-hydroxy-2,4,5-tribromo- |
| 3-06-00-04522 (Beilstein Handbook Reference) |
| starbld0020335 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.5568 | 55.68% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8375 | 83.75% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8120 | 81.20% |
| P-glycoprotein inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein substrate | - | 0.9778 | 97.78% |
| CYP3A4 substrate | - | 0.6947 | 69.47% |
| CYP2C9 substrate | - | 0.7911 | 79.11% |
| CYP2D6 substrate | - | 0.7361 | 73.61% |
| CYP3A4 inhibition | - | 0.8258 | 82.58% |
| CYP2C9 inhibition | + | 0.5506 | 55.06% |
| CYP2C19 inhibition | - | 0.6846 | 68.46% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | + | 0.6326 | 63.26% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.6021 | 60.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6291 | 62.91% |
| Carcinogenicity (trinary) | Warning | 0.4821 | 48.21% |
| Eye corrosion | + | 0.9335 | 93.35% |
| Eye irritation | + | 0.9609 | 96.09% |
| Skin irritation | + | 0.7363 | 73.63% |
| Skin corrosion | + | 0.7188 | 71.88% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6655 | 66.55% |
| Micronuclear | + | 0.6207 | 62.07% |
| Hepatotoxicity | + | 0.9000 | 90.00% |
| skin sensitisation | + | 0.9079 | 90.79% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5966 | 59.66% |
| Acute Oral Toxicity (c) | III | 0.7392 | 73.92% |
| Estrogen receptor binding | - | 0.6026 | 60.26% |
| Androgen receptor binding | - | 0.7928 | 79.28% |
| Thyroid receptor binding | - | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | - | 0.6113 | 61.13% |
| Aromatase binding | - | 0.8104 | 81.04% |
| PPAR gamma | - | 0.5161 | 51.61% |
| Honey bee toxicity | - | 0.9842 | 98.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
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 | 85.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.48% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 92525 |
| LOTUS | LTS0241133 |
| wikiData | Q83078862 |