2-(Methoxymethyl)benzene-1,4-diol
| Internal ID | bf3c87af-250d-4343-a456-d73c7bdc22b1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 2-(methoxymethyl)benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O3/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4,9-10H,5H2,1H3 |
| InChI Key | JTWJYCAMRHQJDE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.16 g/mol |
| Exact Mass | 154.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL6712520 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.6016 | 60.16% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9143 | 91.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9372 | 93.72% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9520 | 95.20% |
| CYP3A4 substrate | - | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 0.7945 | 79.45% |
| CYP2D6 substrate | + | 0.3569 | 35.69% |
| CYP3A4 inhibition | - | 0.9201 | 92.01% |
| CYP2C9 inhibition | - | 0.8314 | 83.14% |
| CYP2C19 inhibition | - | 0.5693 | 56.93% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | + | 0.7220 | 72.20% |
| CYP2C8 inhibition | - | 0.6379 | 63.79% |
| CYP inhibitory promiscuity | - | 0.7527 | 75.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7343 | 73.43% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.8259 | 82.59% |
| Eye irritation | + | 0.9918 | 99.18% |
| Skin irritation | - | 0.6156 | 61.56% |
| Skin corrosion | - | 0.8742 | 87.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6804 | 68.04% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5291 | 52.91% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6383 | 63.83% |
| Acute Oral Toxicity (c) | III | 0.6516 | 65.16% |
| Estrogen receptor binding | - | 0.6132 | 61.32% |
| Androgen receptor binding | + | 0.5953 | 59.53% |
| Thyroid receptor binding | - | 0.8139 | 81.39% |
| Glucocorticoid receptor binding | - | 0.7789 | 77.89% |
| Aromatase binding | - | 0.8763 | 87.63% |
| PPAR gamma | - | 0.8135 | 81.35% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8302 | 83.02% |
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 | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.59% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.55% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.87% | 98.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 80.13% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21320451 |
| LOTUS | LTS0251853 |
| wikiData | Q105135036 |