2,4-Dichloro-5-methoxy-3-methylphenol
| Internal ID | 44ed5bd0-f2dd-4d46-8f1f-ce928006c21c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,4-dichloro-5-methoxy-3-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8Cl2O2/c1-4-7(9)5(11)3-6(12-2)8(4)10/h3,11H,1-2H3 |
| InChI Key | BEJFXQVWJCUACE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H8Cl2O2 |
| Molecular Weight | 207.05 g/mol |
| Exact Mass | 205.9901349 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL16072316 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7421 | 74.21% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8878 | 88.78% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8408 | 84.08% |
| P-glycoprotein inhibitior | - | 0.9608 | 96.08% |
| P-glycoprotein substrate | - | 0.9641 | 96.41% |
| CYP3A4 substrate | - | 0.5824 | 58.24% |
| CYP2C9 substrate | - | 0.7781 | 77.81% |
| CYP2D6 substrate | + | 0.3460 | 34.60% |
| CYP3A4 inhibition | - | 0.9150 | 91.50% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | + | 0.7220 | 72.20% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | + | 0.7229 | 72.29% |
| CYP2C8 inhibition | - | 0.7164 | 71.64% |
| CYP inhibitory promiscuity | - | 0.6149 | 61.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5410 | 54.10% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | + | 0.6901 | 69.01% |
| Eye irritation | + | 0.8912 | 89.12% |
| Skin irritation | + | 0.7506 | 75.06% |
| Skin corrosion | + | 0.7081 | 70.81% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6568 | 65.68% |
| Micronuclear | - | 0.7366 | 73.66% |
| Hepatotoxicity | + | 0.5906 | 59.06% |
| skin sensitisation | + | 0.7773 | 77.73% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | + | 0.6053 | 60.53% |
| Androgen receptor binding | - | 0.6799 | 67.99% |
| Thyroid receptor binding | - | 0.5960 | 59.60% |
| Glucocorticoid receptor binding | - | 0.6620 | 66.20% |
| Aromatase binding | - | 0.6366 | 63.66% |
| PPAR gamma | - | 0.6090 | 60.90% |
| Honey bee toxicity | - | 0.9597 | 95.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8995 | 89.95% |
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 | 94.52% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.20% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.36% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.45% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.93% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.70% | 99.15% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.49% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
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 | 21475016 |
| LOTUS | LTS0183755 |
| wikiData | Q104933024 |