2-Methoxy-3-methylbenzene-1,4-diol
| Internal ID | 34adce0e-96dc-4050-a54a-3a53cfcb4495 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-methoxy-3-methylbenzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O3/c1-5-6(9)3-4-7(10)8(5)11-2/h3-4,9-10H,1-2H3 |
| InChI Key | WLZCXHMBJHCRFH-UHFFFAOYSA-N |
| Popularity | 8 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 | 1.50 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1760-80-1 |
| 2-methoxy-3-methyl-1,4-benzenediol |
| 2-Methoxy-3-methylhydroquinone |
| SALOR-INT L300217-1EA |
| SCHEMBL68271 |
| DTXSID90396404 |
| AKOS006293696 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.5838 | 58.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8676 | 86.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9558 | 95.58% |
| OATP1B3 inhibitior | + | 0.9815 | 98.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9890 | 98.90% |
| CYP3A4 substrate | - | 0.7106 | 71.06% |
| CYP2C9 substrate | - | 0.7529 | 75.29% |
| CYP2D6 substrate | + | 0.3984 | 39.84% |
| CYP3A4 inhibition | - | 0.9530 | 95.30% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.6565 | 65.65% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.6177 | 61.77% |
| CYP2C8 inhibition | - | 0.8489 | 84.89% |
| CYP inhibitory promiscuity | - | 0.6845 | 68.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7490 | 74.90% |
| Carcinogenicity (trinary) | Non-required | 0.5536 | 55.36% |
| Eye corrosion | + | 0.8380 | 83.80% |
| Eye irritation | + | 0.9747 | 97.47% |
| Skin irritation | + | 0.8207 | 82.07% |
| Skin corrosion | - | 0.6046 | 60.46% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7173 | 71.73% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5072 | 50.72% |
| skin sensitisation | + | 0.7048 | 70.48% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6241 | 62.41% |
| Acute Oral Toxicity (c) | III | 0.8174 | 81.74% |
| Estrogen receptor binding | - | 0.6893 | 68.93% |
| Androgen receptor binding | - | 0.7560 | 75.60% |
| Thyroid receptor binding | - | 0.7370 | 73.70% |
| Glucocorticoid receptor binding | - | 0.8248 | 82.48% |
| Aromatase binding | - | 0.8758 | 87.58% |
| PPAR gamma | - | 0.7898 | 78.98% |
| Honey bee toxicity | - | 0.9811 | 98.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7305 | 73.05% |
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 | 91.81% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.84% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.59% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.06% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3787218 |
| LOTUS | LTS0204213 |
| wikiData | Q82197104 |