2-Methoxy-1,3,4-trimethylbenzene
| Internal ID | d2cb9230-d420-41f9-b416-b6a7a92fea36 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 2-methoxy-1,3,4-trimethylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O/c1-7-5-6-8(2)10(11-4)9(7)3/h5-6H,1-4H3 |
| InChI Key | MIOQAXCZXWHELT-UHFFFAOYSA-N |
| Popularity | 4 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 | 3.00 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 21573-36-4 |
| Benzene, 2-methoxy-1,3,4-trimethyl- |
| 2,3,6-Trimethylanisole |
| MFCD28362204 |
| 1-methoxy-2,3,6-trimethylbenzene |
| Anisole, 2,3,6-trimethyl- |
| SCHEMBL146614 |
| SCHEMBL484326 |
| SCHEMBL2119267 |
| SCHEMBL3006439 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8157 | 81.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9728 | 97.28% |
| OATP1B3 inhibitior | + | 0.9796 | 97.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9146 | 91.46% |
| P-glycoprotein inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein substrate | - | 0.9735 | 97.35% |
| CYP3A4 substrate | - | 0.7296 | 72.96% |
| 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 | - | 0.9146 | 91.46% |
| 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 | + | 0.9789 | 97.89% |
| Skin irritation | + | 0.5798 | 57.98% |
| Skin corrosion | - | 0.6891 | 68.91% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5827 | 58.27% |
| Micronuclear | - | 0.9441 | 94.41% |
| Hepatotoxicity | + | 0.6784 | 67.84% |
| skin sensitisation | + | 0.6637 | 66.37% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5758 | 57.58% |
| Acute Oral Toxicity (c) | III | 0.8329 | 83.29% |
| Estrogen receptor binding | - | 0.9258 | 92.58% |
| Androgen receptor binding | - | 0.8986 | 89.86% |
| Thyroid receptor binding | - | 0.7827 | 78.27% |
| Glucocorticoid receptor binding | - | 0.9304 | 93.04% |
| Aromatase binding | - | 0.8313 | 83.13% |
| PPAR gamma | - | 0.9063 | 90.63% |
| Honey bee toxicity | - | 0.9730 | 97.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| 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 | 86.45% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
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