2-Chloro-4,6-dibromo-1,3,5-trihydroxybenzene
| Internal ID | 4ff5e222-34f6-4710-9e20-d962992ba1f7 |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Phloroglucinols and derivatives |
| IUPAC Name | 2,4-dibromo-6-chlorobenzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H3Br2ClO3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H |
| InChI Key | GLPOZYLCFDBMPZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C6H3Br2ClO3 |
| Molecular Weight | 318.35 g/mol |
| Exact Mass | 317.81170 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5649 | 56.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8654 | 86.54% |
| P-glycoprotein inhibitior | - | 0.9732 | 97.32% |
| P-glycoprotein substrate | - | 0.9918 | 99.18% |
| CYP3A4 substrate | - | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 0.6518 | 65.18% |
| CYP2D6 substrate | - | 0.7280 | 72.80% |
| CYP3A4 inhibition | - | 0.5636 | 56.36% |
| CYP2C9 inhibition | + | 0.6697 | 66.97% |
| CYP2C19 inhibition | + | 0.6342 | 63.42% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | + | 0.7179 | 71.79% |
| CYP2C8 inhibition | - | 0.8735 | 87.35% |
| CYP inhibitory promiscuity | + | 0.6779 | 67.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6298 | 62.98% |
| Carcinogenicity (trinary) | Non-required | 0.5836 | 58.36% |
| Eye corrosion | + | 0.7315 | 73.15% |
| Eye irritation | + | 0.9758 | 97.58% |
| Skin irritation | + | 0.8462 | 84.62% |
| Skin corrosion | + | 0.5697 | 56.97% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6391 | 63.91% |
| Micronuclear | + | 0.6001 | 60.01% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | + | 0.9154 | 91.54% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5506 | 55.06% |
| Acute Oral Toxicity (c) | III | 0.5921 | 59.21% |
| Estrogen receptor binding | + | 0.7460 | 74.60% |
| Androgen receptor binding | - | 0.6201 | 62.01% |
| Thyroid receptor binding | - | 0.4881 | 48.81% |
| Glucocorticoid receptor binding | + | 0.5888 | 58.88% |
| Aromatase binding | - | 0.5159 | 51.59% |
| PPAR gamma | + | 0.7872 | 78.72% |
| Honey bee toxicity | - | 0.9731 | 97.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 | 95.67% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.40% | 83.57% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 83.01% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426759 |
| LOTUS | LTS0274662 |
| wikiData | Q105011160 |