3-Methoxytoluene
| Internal ID | dc4ca9a0-4b41-4ba0-bf0c-eb7e8f22e854 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1-methoxy-3-methylbenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3 |
| InChI Key | OSIGJGFTADMDOB-UHFFFAOYSA-N |
| Popularity | 183 references in papers |
| Molecular Formula | C8H10O |
| Molecular Weight | 122.16 g/mol |
| Exact Mass | 122.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 100-84-5 |
| 1-Methoxy-3-methylbenzene |
| 3-Methoxytoluene |
| m-Methylanisole |
| Benzene, 1-methoxy-3-methyl- |
| m-Cresol methyl ether |
| M-METHOXYTOLUENE |
| Anisole, m-methyl- |
| Methyl m-tolyl ether |
| m-Cresyl methyl ether |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.9076 | 90.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9688 | 96.88% |
| OATP1B3 inhibitior | + | 0.9792 | 97.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8805 | 88.05% |
| P-glycoprotein inhibitior | - | 0.9868 | 98.68% |
| P-glycoprotein substrate | - | 0.9721 | 97.21% |
| CYP3A4 substrate | - | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3972 | 39.72% |
| CYP3A4 inhibition | - | 0.9546 | 95.46% |
| CYP2C9 inhibition | - | 0.9692 | 96.92% |
| CYP2C19 inhibition | - | 0.8151 | 81.51% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | + | 0.7580 | 75.80% |
| CYP2C8 inhibition | - | 0.9062 | 90.62% |
| CYP inhibitory promiscuity | - | 0.7817 | 78.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5658 | 56.58% |
| Carcinogenicity (trinary) | Non-required | 0.5506 | 55.06% |
| Eye corrosion | + | 0.9585 | 95.85% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7340 | 73.40% |
| Skin corrosion | - | 0.7700 | 77.00% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6028 | 60.28% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8096 | 80.96% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | III | 0.8946 | 89.46% |
| Estrogen receptor binding | - | 0.9650 | 96.50% |
| Androgen receptor binding | - | 0.8755 | 87.55% |
| Thyroid receptor binding | - | 0.9097 | 90.97% |
| Glucocorticoid receptor binding | - | 0.9177 | 91.77% |
| Aromatase binding | - | 0.9385 | 93.85% |
| PPAR gamma | - | 0.9138 | 91.38% |
| Honey bee toxicity | - | 0.9609 | 96.09% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.3784 | 37.84% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.64% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.82% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.82% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.42% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.58% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.39% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.35% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.70% | 96.00% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.67% | 95.55% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 7530 |
| LOTUS | LTS0175803 |
| wikiData | Q27291091 |