2-Bromo-4-chloro-1,3,5-trihydroxybenzene
| Internal ID | 0567fd6f-799c-4965-a483-d4f2b72fb855 |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Phloroglucinols and derivatives |
| IUPAC Name | 2-bromo-4-chlorobenzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H4BrClO3/c7-4-2(9)1-3(10)5(8)6(4)11/h1,9-11H |
| InChI Key | CQSFGMWZROFKLR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H4BrClO3 |
| Molecular Weight | 239.45 g/mol |
| Exact Mass | 237.90323 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.22 |
| 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 | + | 0.7021 | 70.21% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein inhibitior | - | 0.9777 | 97.77% |
| P-glycoprotein substrate | - | 0.9873 | 98.73% |
| CYP3A4 substrate | - | 0.6892 | 68.92% |
| 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 | - | 0.8109 | 81.09% |
| 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 | + | 0.9685 | 96.85% |
| Skin irritation | + | 0.8462 | 84.62% |
| Skin corrosion | + | 0.5697 | 56.97% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6587 | 65.87% |
| Micronuclear | + | 0.6001 | 60.01% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | + | 0.9154 | 91.54% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7297 | 72.97% |
| Acute Oral Toxicity (c) | III | 0.5921 | 59.21% |
| Estrogen receptor binding | + | 0.8270 | 82.70% |
| Androgen receptor binding | + | 0.6915 | 69.15% |
| Thyroid receptor binding | + | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | + | 0.5390 | 53.90% |
| Aromatase binding | - | 0.6254 | 62.54% |
| PPAR gamma | + | 0.7634 | 76.34% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 98.09% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.01% | 99.15% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.53% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.34% | 90.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.80% | 93.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.51% | 97.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.40% | 83.57% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.34% | 91.79% |
| CHEMBL3194 | P02766 | Transthyretin | 80.95% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.86% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426758 |
| LOTUS | LTS0019102 |
| wikiData | Q104968217 |