1-Methoxy-2,4,5-trimethylbenzene
| Internal ID | 9811e071-086b-4bd4-8c02-88d7aa467c57 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1-methoxy-2,4,5-trimethylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O/c1-7-5-9(3)10(11-4)6-8(7)2/h5-6H,1-4H3 |
| InChI Key | UNEZMMWAAMQSBE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| SCHEMBL8269049 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7703 | 77.03% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9727 | 97.27% |
| OATP1B3 inhibitior | + | 0.9796 | 97.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8461 | 84.61% |
| P-glycoprotein inhibitior | - | 0.9669 | 96.69% |
| P-glycoprotein substrate | - | 0.9728 | 97.28% |
| CYP3A4 substrate | - | 0.7145 | 71.45% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3972 | 39.72% |
| CYP3A4 inhibition | - | 0.9540 | 95.40% |
| CYP2C9 inhibition | - | 0.9723 | 97.23% |
| CYP2C19 inhibition | - | 0.8160 | 81.60% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | + | 0.7645 | 76.45% |
| CYP2C8 inhibition | - | 0.9047 | 90.47% |
| CYP inhibitory promiscuity | - | 0.6109 | 61.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6360 | 63.60% |
| Carcinogenicity (trinary) | Warning | 0.4978 | 49.78% |
| Eye corrosion | + | 0.9375 | 93.75% |
| Eye irritation | + | 0.9761 | 97.61% |
| Skin irritation | + | 0.5798 | 57.98% |
| Skin corrosion | - | 0.6891 | 68.91% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6017 | 60.17% |
| Micronuclear | - | 0.9441 | 94.41% |
| Hepatotoxicity | + | 0.6909 | 69.09% |
| skin sensitisation | + | 0.6637 | 66.37% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4844 | 48.44% |
| Acute Oral Toxicity (c) | III | 0.8329 | 83.29% |
| Estrogen receptor binding | - | 0.8381 | 83.81% |
| Androgen receptor binding | - | 0.9106 | 91.06% |
| Thyroid receptor binding | - | 0.7304 | 73.04% |
| Glucocorticoid receptor binding | - | 0.8346 | 83.46% |
| Aromatase binding | - | 0.6865 | 68.65% |
| PPAR gamma | - | 0.8965 | 89.65% |
| Honey bee toxicity | - | 0.9296 | 92.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.8385 | 83.85% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.33% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.70% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.51% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.10% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.78% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.26% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13696360 |
| LOTUS | LTS0019699 |
| wikiData | Q105275941 |