2-Methyl-5-methoxyhydroquinone
| Internal ID | d2a51983-05b1-4f81-b2be-7b9be43b0500 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-methoxy-5-methylbenzene-1,4-diol |
| SMILES (Canonical) | CC1=CC(=C(C=C1O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1O)OC)O |
| InChI | InChI=1S/C8H10O3/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4,9-10H,1-2H3 |
| InChI Key | BRIDIXYUUCVCGI-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 | 1.50 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-methoxy-5-methylhydroquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.5750 | 57.50% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8676 | 86.76% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.9455 | 94.55% |
| OATP1B3 inhibitior | + | 0.9815 | 98.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9045 | 90.45% |
| P-glycoprotein inhibitior | - | 0.9695 | 96.95% |
| P-glycoprotein substrate | - | 0.9774 | 97.74% |
| CYP3A4 substrate | - | 0.6899 | 68.99% |
| 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 | - | 0.8062 | 80.62% |
| CYP inhibitory promiscuity | - | 0.6845 | 68.45% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7490 | 74.90% |
| Carcinogenicity (trinary) | Non-required | 0.5536 | 55.36% |
| Eye corrosion | + | 0.8380 | 83.80% |
| Eye irritation | + | 0.9805 | 98.05% |
| Skin irritation | + | 0.8207 | 82.07% |
| Skin corrosion | - | 0.6046 | 60.46% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7099 | 70.99% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5469 | 54.69% |
| skin sensitisation | + | 0.7048 | 70.48% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5936 | 59.36% |
| Acute Oral Toxicity (c) | III | 0.8174 | 81.74% |
| Estrogen receptor binding | - | 0.6289 | 62.89% |
| Androgen receptor binding | - | 0.8715 | 87.15% |
| Thyroid receptor binding | - | 0.6937 | 69.37% |
| Glucocorticoid receptor binding | - | 0.6620 | 66.20% |
| Aromatase binding | - | 0.8283 | 82.83% |
| PPAR gamma | - | 0.8053 | 80.53% |
| Honey bee toxicity | - | 0.9575 | 95.75% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| 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 | 92.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.24% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.60% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.27% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.77% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.08% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.33% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.03% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.46% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.28% | 90.71% |
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 | 13099258 |
| LOTUS | LTS0225134 |
| wikiData | Q104944830 |