Methyl 3,5-dichloro-4-hydroxybenzoate
| Internal ID | c9e1ace7-d7db-48e1-bd07-76bf76edbb2a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 3,5-dichloro-4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3 |
| InChI Key | UKMOOQFHBGTLAO-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C8H6Cl2O3 |
| Molecular Weight | 221.03 g/mol |
| Exact Mass | 219.9693994 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3337-59-5 |
| 3,5-dichloro-4-hydroxybenzoic acid methyl ester |
| MFCD00016419 |
| Benzoic acid, 3,5-dichloro-4-hydroxy-, methyl ester |
| EINECS 222-074-5 |
| Methyl3,5-dichloro-4-hydroxybenzoate |
| F0903-7373 |
| 3,5-dichloro-4-hydroxy benzoic acid methyl ester |
| SCHEMBL282150 |
| DTXSID20186991 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7140 | 71.40% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.9385 | 93.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7262 | 72.62% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9083 | 90.83% |
| P-glycoprotein inhibitior | - | 0.9632 | 96.32% |
| P-glycoprotein substrate | - | 0.9777 | 97.77% |
| CYP3A4 substrate | - | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.9524 | 95.24% |
| CYP2C9 inhibition | - | 0.8274 | 82.74% |
| CYP2C19 inhibition | - | 0.8402 | 84.02% |
| CYP2D6 inhibition | - | 0.9602 | 96.02% |
| CYP1A2 inhibition | - | 0.6386 | 63.86% |
| CYP2C8 inhibition | - | 0.6340 | 63.40% |
| CYP inhibitory promiscuity | - | 0.8910 | 89.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5093 | 50.93% |
| Carcinogenicity (trinary) | Non-required | 0.4876 | 48.76% |
| Eye corrosion | + | 0.6387 | 63.87% |
| Eye irritation | + | 0.9620 | 96.20% |
| Skin irritation | + | 0.8506 | 85.06% |
| Skin corrosion | - | 0.7142 | 71.42% |
| Ames mutagenesis | - | 0.7837 | 78.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8025 | 80.25% |
| Micronuclear | + | 0.5084 | 50.84% |
| Hepatotoxicity | + | 0.7034 | 70.34% |
| skin sensitisation | - | 0.7108 | 71.08% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5279 | 52.79% |
| Acute Oral Toxicity (c) | III | 0.8718 | 87.18% |
| Estrogen receptor binding | + | 0.6914 | 69.14% |
| Androgen receptor binding | - | 0.6193 | 61.93% |
| Thyroid receptor binding | - | 0.6331 | 63.31% |
| Glucocorticoid receptor binding | + | 0.5493 | 54.93% |
| Aromatase binding | + | 0.6238 | 62.38% |
| PPAR gamma | + | 0.5486 | 54.86% |
| Honey bee toxicity | - | 0.9714 | 97.14% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6551 | 65.51% |
| Fish aquatic toxicity | + | 0.9699 | 96.99% |
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 | 96.36% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.63% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.58% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.17% | 89.34% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.22% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.05% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.20% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.58% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.40% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76856 |
| LOTUS | LTS0114380 |
| wikiData | Q72490012 |