2,3,6-Trimethylnaphthalene
| Internal ID | 1773824d-dd4d-4f3e-9912-290b093d9b83 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 2,3,6-trimethylnaphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3 |
| InChI Key | UNBZRJCHIWTUHB-UHFFFAOYSA-N |
| Popularity | 55 references in papers |
| Molecular Formula | C13H14 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 829-26-5 |
| Naphthalene, 2,3,6-trimethyl- |
| UNII-0WHV15633Q |
| 0WHV15633Q |
| EINECS 212-588-8 |
| NSC 11848 |
| NSC-11848 |
| AI3-17611 |
| DTXSID8061189 |
| RefChem:81454 |
| 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 | + | 0.9433 | 94.33% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.6632 | 66.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9601 | 96.01% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5553 | 55.53% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | - | 0.9828 | 98.28% |
| CYP3A4 substrate | - | 0.7875 | 78.75% |
| CYP2C9 substrate | - | 0.8375 | 83.75% |
| CYP2D6 substrate | - | 0.6845 | 68.45% |
| CYP3A4 inhibition | - | 0.8356 | 83.56% |
| CYP2C9 inhibition | - | 0.8229 | 82.29% |
| CYP2C19 inhibition | - | 0.6497 | 64.97% |
| CYP2D6 inhibition | - | 0.8793 | 87.93% |
| CYP1A2 inhibition | + | 0.6363 | 63.63% |
| CYP2C8 inhibition | - | 0.9164 | 91.64% |
| CYP inhibitory promiscuity | + | 0.6652 | 66.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Warning | 0.4014 | 40.14% |
| Eye corrosion | - | 0.8805 | 88.05% |
| Eye irritation | + | 0.9788 | 97.88% |
| Skin irritation | + | 0.7957 | 79.57% |
| Skin corrosion | - | 0.9805 | 98.05% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4805 | 48.05% |
| Micronuclear | - | 0.7917 | 79.17% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.8766 | 87.66% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6056 | 60.56% |
| Acute Oral Toxicity (c) | II | 0.5875 | 58.75% |
| Estrogen receptor binding | - | 0.5690 | 56.90% |
| Androgen receptor binding | - | 0.6074 | 60.74% |
| Thyroid receptor binding | - | 0.6054 | 60.54% |
| Glucocorticoid receptor binding | - | 0.6583 | 65.83% |
| Aromatase binding | + | 0.5209 | 52.09% |
| PPAR gamma | - | 0.7639 | 76.39% |
| Honey bee toxicity | - | 0.9803 | 98.03% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 1.0000 | 100.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.82% | 93.18% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.52% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.21% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.91% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.67% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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