2,4-Dibromobenzene-1,3,5-triol
| Internal ID | 105e3aff-b8ab-4e7e-8576-a48735fe31ec |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Phloroglucinols and derivatives |
| IUPAC Name | 2,4-dibromobenzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H4Br2O3/c7-4-2(9)1-3(10)5(8)6(4)11/h1,9-11H |
| InChI Key | SNZHHFHFCLIISK-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C6H4Br2O3 |
| Molecular Weight | 283.90 g/mol |
| Exact Mass | 283.85067 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 84743-75-9 |
| MFCD22056139 |
| 2,4-dibromophloroglucinol |
| AKOS024262240 |
| DS-3189 |
| SY287589 |
| CS-0060118 |
| FT-0699468 |
| F19876 |
| A864026 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | + | 0.6972 | 69.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7803 | 78.03% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9252 | 92.52% |
| P-glycoprotein inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein substrate | - | 0.9912 | 99.12% |
| CYP3A4 substrate | - | 0.8025 | 80.25% |
| CYP2C9 substrate | - | 0.6786 | 67.86% |
| CYP2D6 substrate | - | 0.6944 | 69.44% |
| CYP3A4 inhibition | - | 0.5839 | 58.39% |
| CYP2C9 inhibition | + | 0.7467 | 74.67% |
| CYP2C19 inhibition | + | 0.6023 | 60.23% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | + | 0.6906 | 69.06% |
| CYP2C8 inhibition | - | 0.9334 | 93.34% |
| CYP inhibitory promiscuity | + | 0.6539 | 65.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6810 | 68.10% |
| Carcinogenicity (trinary) | Non-required | 0.5650 | 56.50% |
| Eye corrosion | + | 0.7613 | 76.13% |
| Eye irritation | + | 0.9912 | 99.12% |
| Skin irritation | + | 0.8217 | 82.17% |
| Skin corrosion | - | 0.5577 | 55.77% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6675 | 66.75% |
| Micronuclear | + | 0.6401 | 64.01% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.9083 | 90.83% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7814 | 78.14% |
| Acute Oral Toxicity (c) | III | 0.4242 | 42.42% |
| Estrogen receptor binding | + | 0.6133 | 61.33% |
| Androgen receptor binding | - | 0.5130 | 51.30% |
| Thyroid receptor binding | - | 0.5999 | 59.99% |
| Glucocorticoid receptor binding | - | 0.5533 | 55.33% |
| Aromatase binding | - | 0.7379 | 73.79% |
| PPAR gamma | + | 0.5900 | 59.00% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 | 97.36% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.95% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14339091 |
| LOTUS | LTS0071669 |
| wikiData | Q105256789 |