3,5-Dichloro-p-anisyl alcohol
| Internal ID | 924ec8e1-cdf9-4102-aa76-a5154440713b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes |
| IUPAC Name | (3,5-dichloro-4-methoxyphenyl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8Cl2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3,11H,4H2,1H3 |
| InChI Key | JGXJHWOAICEPDE-UHFFFAOYSA-N |
| Popularity | 16 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 | 2.30 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 4892-23-3 |
| 3,5-Dichloro-4-methoxybenzyl alcohol |
| 3,5-Dichloro-anisyl alcohol |
| 3,5-dichloro-p-anisyl alcohol |
| SCHEMBL2388964 |
| HMS1589F17 |
| MFCD03997279 |
| AKOS022959314 |
| CS-0194414 |
| FT-0747982 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7734 | 77.34% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9047 | 90.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8808 | 88.08% |
| P-glycoprotein inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein substrate | - | 0.9851 | 98.51% |
| CYP3A4 substrate | - | 0.6292 | 62.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6678 | 66.78% |
| CYP3A4 inhibition | - | 0.8687 | 86.87% |
| CYP2C9 inhibition | - | 0.8177 | 81.77% |
| CYP2C19 inhibition | + | 0.6511 | 65.11% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | + | 0.7211 | 72.11% |
| CYP2C8 inhibition | - | 0.8272 | 82.72% |
| CYP inhibitory promiscuity | - | 0.5632 | 56.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5539 | 55.39% |
| Carcinogenicity (trinary) | Non-required | 0.6647 | 66.47% |
| Eye corrosion | - | 0.5556 | 55.56% |
| Eye irritation | + | 0.9569 | 95.69% |
| Skin irritation | + | 0.6264 | 62.64% |
| Skin corrosion | + | 0.5159 | 51.59% |
| Ames mutagenesis | - | 0.7337 | 73.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6857 | 68.57% |
| Micronuclear | - | 0.7961 | 79.61% |
| Hepatotoxicity | - | 0.5556 | 55.56% |
| skin sensitisation | + | 0.8072 | 80.72% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6630 | 66.30% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | - | 0.8157 | 81.57% |
| Androgen receptor binding | - | 0.7097 | 70.97% |
| Thyroid receptor binding | - | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | - | 0.6717 | 67.17% |
| Aromatase binding | - | 0.7790 | 77.90% |
| PPAR gamma | - | 0.6125 | 61.25% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7676 | 76.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.98% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.76% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.49% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.49% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.19% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.92% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.78% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.35% | 99.17% |
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 | 893589 |
| LOTUS | LTS0144623 |
| wikiData | Q77420594 |