3,4,5-Tribromo-2-(3,6-dibromo-2-hydroxyphenoxy)phenol
| Internal ID | 93f0f48c-2c90-422f-8121-52689f310123 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers |
| IUPAC Name | 3,4,5-tribromo-2-(3,6-dibromo-2-hydroxyphenoxy)phenol |
| SMILES (Canonical) | C1=CC(=C(C(=C1Br)O)OC2=C(C(=C(C=C2O)Br)Br)Br)Br |
| SMILES (Isomeric) | C1=CC(=C(C(=C1Br)O)OC2=C(C(=C(C=C2O)Br)Br)Br)Br |
| InChI | InChI=1S/C12H5Br5O3/c13-4-1-2-5(14)11(10(4)19)20-12-7(18)3-6(15)8(16)9(12)17/h1-3,18-19H |
| InChI Key | DBYWUMCJCNTOPW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H5Br5O3 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 595.61146 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5622 | 56.22% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8649 | 86.49% |
| OATP2B1 inhibitior | - | 0.5639 | 56.39% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.8761 | 87.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5391 | 53.91% |
| P-glycoprotein inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein substrate | - | 0.9664 | 96.64% |
| CYP3A4 substrate | - | 0.6434 | 64.34% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.6883 | 68.83% |
| CYP3A4 inhibition | - | 0.8459 | 84.59% |
| CYP2C9 inhibition | + | 0.8967 | 89.67% |
| CYP2C19 inhibition | + | 0.8687 | 86.87% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | + | 0.8090 | 80.90% |
| CYP2C8 inhibition | + | 0.6473 | 64.73% |
| CYP inhibitory promiscuity | + | 0.8226 | 82.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6548 | 65.48% |
| Carcinogenicity (trinary) | Warning | 0.4037 | 40.37% |
| Eye corrosion | - | 0.8345 | 83.45% |
| Eye irritation | + | 0.9135 | 91.35% |
| Skin irritation | - | 0.5591 | 55.91% |
| Skin corrosion | - | 0.9824 | 98.24% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7690 | 76.90% |
| Micronuclear | - | 0.5126 | 51.26% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.7233 | 72.33% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7274 | 72.74% |
| Acute Oral Toxicity (c) | III | 0.7840 | 78.40% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.5410 | 54.10% |
| Thyroid receptor binding | + | 0.7675 | 76.75% |
| Glucocorticoid receptor binding | + | 0.7592 | 75.92% |
| Aromatase binding | + | 0.7110 | 71.10% |
| PPAR gamma | + | 0.8683 | 86.83% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6650 | 66.50% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 98.14% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.53% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.73% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 85.25% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.40% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.01% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.67% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44566718 |
| LOTUS | LTS0038022 |
| wikiData | Q104975039 |