2-Chloro-6-(2,6-dichloro-4-methoxyphenoxy)-4-methoxyphenol
| Internal ID | 1bb97021-980d-47f6-bbc2-c10dca9aa04e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-chloro-6-(2,6-dichloro-4-methoxyphenoxy)-4-methoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H11Cl3O4/c1-19-7-4-10(16)14(11(17)5-7)21-12-6-8(20-2)3-9(15)13(12)18/h3-6,18H,1-2H3 |
| InChI Key | FDQGUJAYRAIJFK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H11Cl3O4 |
| Molecular Weight | 349.60 g/mol |
| Exact Mass | 347.972292 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.8758 | 87.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8376 | 83.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7848 | 78.48% |
| P-glycoprotein inhibitior | - | 0.7982 | 79.82% |
| P-glycoprotein substrate | - | 0.9698 | 96.98% |
| CYP3A4 substrate | - | 0.5637 | 56.37% |
| CYP2C9 substrate | - | 0.7949 | 79.49% |
| CYP2D6 substrate | - | 0.6648 | 66.48% |
| CYP3A4 inhibition | - | 0.7728 | 77.28% |
| CYP2C9 inhibition | - | 0.7412 | 74.12% |
| CYP2C19 inhibition | + | 0.8633 | 86.33% |
| CYP2D6 inhibition | - | 0.8633 | 86.33% |
| CYP1A2 inhibition | + | 0.7819 | 78.19% |
| CYP2C8 inhibition | + | 0.4769 | 47.69% |
| CYP inhibitory promiscuity | + | 0.7203 | 72.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6557 | 65.57% |
| Carcinogenicity (trinary) | Non-required | 0.5938 | 59.38% |
| Eye corrosion | - | 0.9533 | 95.33% |
| Eye irritation | + | 0.8595 | 85.95% |
| Skin irritation | - | 0.5829 | 58.29% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5809 | 58.09% |
| Micronuclear | - | 0.5067 | 50.67% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6844 | 68.44% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5557 | 55.57% |
| Acute Oral Toxicity (c) | III | 0.5895 | 58.95% |
| Estrogen receptor binding | + | 0.8622 | 86.22% |
| Androgen receptor binding | + | 0.6069 | 60.69% |
| Thyroid receptor binding | + | 0.8768 | 87.68% |
| Glucocorticoid receptor binding | + | 0.7720 | 77.20% |
| Aromatase binding | + | 0.8183 | 81.83% |
| PPAR gamma | + | 0.8309 | 83.09% |
| Honey bee toxicity | - | 0.9562 | 95.62% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7199 | 71.99% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 96.80% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.15% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.49% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.56% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.37% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 81.40% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 80.68% | 89.76% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.48% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.40% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163075802 |
| LOTUS | LTS0229862 |
| wikiData | Q104993704 |