2-Methoxy-6-propylbenzene-1,4-diol
| Internal ID | 6f6097d3-b6a0-4c6d-b2ee-e2f069113298 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-methoxy-6-propylbenzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6,11-12H,3-4H2,1-2H3 |
| InChI Key | AFISIXRORMDOSK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.7227 | 72.27% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8849 | 88.49% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.8167 | 81.67% |
| OATP1B3 inhibitior | + | 0.9613 | 96.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.7716 | 77.16% |
| CYP3A4 substrate | - | 0.6251 | 62.51% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.9243 | 92.43% |
| CYP2C9 inhibition | - | 0.5700 | 57.00% |
| CYP2C19 inhibition | + | 0.5177 | 51.77% |
| CYP2D6 inhibition | - | 0.7788 | 77.88% |
| CYP1A2 inhibition | + | 0.7282 | 72.82% |
| CYP2C8 inhibition | + | 0.6908 | 69.08% |
| CYP inhibitory promiscuity | - | 0.5658 | 56.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7543 | 75.43% |
| Carcinogenicity (trinary) | Non-required | 0.5656 | 56.56% |
| Eye corrosion | - | 0.6539 | 65.39% |
| Eye irritation | + | 0.9621 | 96.21% |
| Skin irritation | - | 0.5525 | 55.25% |
| Skin corrosion | - | 0.6077 | 60.77% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4620 | 46.20% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | + | 0.6336 | 63.36% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6497 | 64.97% |
| Acute Oral Toxicity (c) | III | 0.7301 | 73.01% |
| Estrogen receptor binding | - | 0.6265 | 62.65% |
| Androgen receptor binding | - | 0.6210 | 62.10% |
| Thyroid receptor binding | - | 0.7220 | 72.20% |
| Glucocorticoid receptor binding | - | 0.6621 | 66.21% |
| Aromatase binding | - | 0.8955 | 89.55% |
| PPAR gamma | - | 0.7666 | 76.66% |
| Honey bee toxicity | - | 0.9603 | 96.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5551 | 55.51% |
| Fish aquatic toxicity | + | 0.8724 | 87.24% |
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 | 96.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.26% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.58% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.29% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.64% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.44% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 66591313 |
| LOTUS | LTS0219645 |
| wikiData | Q104911255 |