2,3,4,6-Tetramethylphenol
| Internal ID | 92c6ae99-a657-4cdd-9eae-af798bccb11c |
| Taxonomy | Benzenoids > Phenols > Cresols > Para cresols |
| IUPAC Name | 2,3,4,6-tetramethylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O/c1-6-5-7(2)10(11)9(4)8(6)3/h5,11H,1-4H3 |
| InChI Key | WEJVHFVGNQBRGH-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| isodurenol |
| Phenol, 2,3,4,6-tetramethyl- |
| Isodurol |
| UNII-O8267G3UF3 |
| O8267G3UF3 |
| EINECS 221-799-4 |
| DTXSID5062926 |
| RefChem:81287 |
| DTXCID2038499 |
| InChI=1/C10H14O/c1-6-5-7(2)10(11)9(4)8(6)3/h5,11H,1-4H |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7687 | 76.87% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8247 | 82.47% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8930 | 89.30% |
| P-glycoprotein inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein substrate | - | 0.9804 | 98.04% |
| CYP3A4 substrate | - | 0.7441 | 74.41% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.6905 | 69.05% |
| CYP3A4 inhibition | - | 0.9095 | 90.95% |
| CYP2C9 inhibition | - | 0.9580 | 95.80% |
| CYP2C19 inhibition | - | 0.9134 | 91.34% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | + | 0.8238 | 82.38% |
| CYP2C8 inhibition | - | 0.9482 | 94.82% |
| CYP inhibitory promiscuity | - | 0.7610 | 76.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6229 | 62.29% |
| Carcinogenicity (trinary) | Non-required | 0.6577 | 65.77% |
| Eye corrosion | + | 0.9871 | 98.71% |
| Eye irritation | + | 0.9466 | 94.66% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | + | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7951 | 79.51% |
| Micronuclear | - | 0.8282 | 82.82% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.9333 | 93.33% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7301 | 73.01% |
| Acute Oral Toxicity (c) | III | 0.8001 | 80.01% |
| Estrogen receptor binding | - | 0.6665 | 66.65% |
| Androgen receptor binding | - | 0.5291 | 52.91% |
| Thyroid receptor binding | - | 0.7222 | 72.22% |
| Glucocorticoid receptor binding | - | 0.7397 | 73.97% |
| Aromatase binding | - | 0.7549 | 75.49% |
| PPAR gamma | - | 0.7349 | 73.49% |
| Honey bee toxicity | - | 0.9911 | 99.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8812 | 88.12% |
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 | 91.35% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.62% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.68% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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