1,2-Benzenediol, 3,4,6-tribromo-5-(hydroxymethyl)-
| Internal ID | 67917897-35f8-4340-87c9-927eb869d64a |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 3,4,6-tribromo-5-(hydroxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H5Br3O3/c8-3-2(1-11)4(9)6(12)7(13)5(3)10/h11-13H,1H2 |
| InChI Key | CQIHXZDRQAKOMS-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C7H5Br3O3 |
| Molecular Weight | 376.82 g/mol |
| Exact Mass | 375.77683 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 1,2-Benzenediol, 3,4,6-tribromo-5-(hydroxymethyl)- |
| CHEMBL470234 |
| DTXSID30433600 |
| 2,3,6-tribromo-4,5-dihydroxybenzyl alcohol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | + | 0.5134 | 51.34% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8322 | 83.22% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8327 | 83.27% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.7421 | 74.21% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7284 | 72.84% |
| CYP3A4 inhibition | - | 0.7181 | 71.81% |
| CYP2C9 inhibition | - | 0.5891 | 58.91% |
| CYP2C19 inhibition | - | 0.7159 | 71.59% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | + | 0.5215 | 52.15% |
| CYP2C8 inhibition | - | 0.9251 | 92.51% |
| CYP inhibitory promiscuity | - | 0.5449 | 54.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7095 | 70.95% |
| Carcinogenicity (trinary) | Non-required | 0.5299 | 52.99% |
| Eye corrosion | - | 0.6844 | 68.44% |
| Eye irritation | + | 0.9794 | 97.94% |
| Skin irritation | + | 0.5917 | 59.17% |
| Skin corrosion | - | 0.6681 | 66.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5815 | 58.15% |
| Micronuclear | - | 0.5612 | 56.12% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.7887 | 78.87% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7451 | 74.51% |
| Acute Oral Toxicity (c) | III | 0.6971 | 69.71% |
| Estrogen receptor binding | - | 0.7576 | 75.76% |
| Androgen receptor binding | - | 0.6577 | 65.77% |
| Thyroid receptor binding | - | 0.7431 | 74.31% |
| Glucocorticoid receptor binding | - | 0.5852 | 58.52% |
| Aromatase binding | - | 0.7515 | 75.15% |
| PPAR gamma | + | 0.6203 | 62.03% |
| Honey bee toxicity | - | 0.9615 | 96.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9117 | 91.17% |
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 | 93.75% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.45% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.05% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9976853 |
| LOTUS | LTS0211889 |
| wikiData | Q82247783 |