2,4,6-Trichloro-3-methoxyphenol
| Internal ID | c4394371-f35f-4851-b154-8a4b91d5547c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,4,6-trichloro-3-methoxyphenol |
| SMILES (Canonical) | COC1=C(C=C(C(=C1Cl)O)Cl)Cl |
| SMILES (Isomeric) | COC1=C(C=C(C(=C1Cl)O)Cl)Cl |
| InChI | InChI=1S/C7H5Cl3O2/c1-12-7-4(9)2-3(8)6(11)5(7)10/h2,11H,1H3 |
| InChI Key | CKMBXEUDRVYVLB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H5Cl3O2 |
| Molecular Weight | 227.50 g/mol |
| Exact Mass | 225.935512 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 26378-18-7 |
| SCHEMBL7788686 |
| BBA37818 |
| EN300-265941 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6540 | 65.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8933 | 89.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8582 | 85.82% |
| P-glycoprotein inhibitior | - | 0.9600 | 96.00% |
| P-glycoprotein substrate | - | 0.9851 | 98.51% |
| CYP3A4 substrate | - | 0.5962 | 59.62% |
| CYP2C9 substrate | - | 0.7945 | 79.45% |
| CYP2D6 substrate | + | 0.3664 | 36.64% |
| CYP3A4 inhibition | - | 0.9156 | 91.56% |
| CYP2C9 inhibition | - | 0.8111 | 81.11% |
| CYP2C19 inhibition | + | 0.7155 | 71.55% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | + | 0.7745 | 77.45% |
| CYP2C8 inhibition | - | 0.7004 | 70.04% |
| CYP inhibitory promiscuity | - | 0.6161 | 61.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5228 | 52.28% |
| Carcinogenicity (trinary) | Non-required | 0.5545 | 55.45% |
| Eye corrosion | + | 0.7498 | 74.98% |
| Eye irritation | + | 0.9163 | 91.63% |
| Skin irritation | + | 0.7931 | 79.31% |
| Skin corrosion | + | 0.7138 | 71.38% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8061 | 80.61% |
| Micronuclear | - | 0.6736 | 67.36% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | + | 0.7678 | 76.78% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7193 | 71.93% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6554 | 65.54% |
| Glucocorticoid receptor binding | + | 0.6149 | 61.49% |
| Aromatase binding | - | 0.6135 | 61.35% |
| PPAR gamma | + | 0.6829 | 68.29% |
| Honey bee toxicity | - | 0.9728 | 97.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8742 | 87.42% |
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 | 98.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.18% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.57% | 96.09% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 85.12% | 91.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.73% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.00% | 99.15% |
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 | 19711013 |
| LOTUS | LTS0275804 |
| wikiData | Q77421051 |