2,6-Dichloro-4-methoxyphenol
| Internal ID | 13f7bbe9-98b7-4628-ab26-146200525d89 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,6-dichloro-4-methoxyphenol |
| SMILES (Canonical) | COC1=CC(=C(C(=C1)Cl)O)Cl |
| SMILES (Isomeric) | COC1=CC(=C(C(=C1)Cl)O)Cl |
| InChI | InChI=1S/C7H6Cl2O2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3 |
| InChI Key | VMZNOEKGSGWAQS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H6Cl2O2 |
| Molecular Weight | 193.02 g/mol |
| Exact Mass | 191.9744848 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2423-72-5 |
| 2,6-dichloro-4-methoxy-phenol |
| Phenol, 2,6-dichloro-4-methoxy- |
| CAA42372 |
| AKOS022644222 |
| FT-0746482 |
| EN300-261717 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6885 | 68.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9109 | 91.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein substrate | - | 0.9890 | 98.90% |
| CYP3A4 substrate | - | 0.6406 | 64.06% |
| CYP2C9 substrate | - | 0.7945 | 79.45% |
| CYP2D6 substrate | + | 0.3664 | 36.64% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.7366 | 73.66% |
| CYP2C19 inhibition | + | 0.6461 | 64.61% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | + | 0.7326 | 73.26% |
| CYP2C8 inhibition | - | 0.8109 | 81.09% |
| CYP inhibitory promiscuity | - | 0.6580 | 65.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5158 | 51.58% |
| Carcinogenicity (trinary) | Non-required | 0.5246 | 52.46% |
| Eye corrosion | + | 0.8045 | 80.45% |
| Eye irritation | + | 0.9943 | 99.43% |
| Skin irritation | + | 0.7818 | 78.18% |
| Skin corrosion | + | 0.7114 | 71.14% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7675 | 76.75% |
| Micronuclear | - | 0.7662 | 76.62% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7722 | 77.22% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5613 | 56.13% |
| Acute Oral Toxicity (c) | III | 0.7434 | 74.34% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6593 | 65.93% |
| Thyroid receptor binding | + | 0.6039 | 60.39% |
| Glucocorticoid receptor binding | - | 0.6095 | 60.95% |
| Aromatase binding | - | 0.6957 | 69.57% |
| PPAR gamma | + | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.9731 | 97.31% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8891 | 88.91% |
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 | 97.38% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.17% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.24% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.24% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.24% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.24% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.31% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11735682 |
| LOTUS | LTS0226242 |
| wikiData | Q105289439 |