2-Methylbenzoxazole
| Internal ID | c295d542-9225-4ecc-b57d-30c67e21c216 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazoles |
| IUPAC Name | 2-methyl-1,3-benzoxazole |
| SMILES (Canonical) | CC1=NC2=CC=CC=C2O1 |
| SMILES (Isomeric) | CC1=NC2=CC=CC=C2O1 |
| InChI | InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 |
| InChI Key | DQSHFKPKFISSNM-UHFFFAOYSA-N |
| Popularity | 109 references in papers |
| Molecular Formula | C8H7NO |
| Molecular Weight | 133.15 g/mol |
| Exact Mass | 133.052763847 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 95-21-6 |
| 2-Methyl-1,3-benzoxazole |
| 2-Methylbenzoxazol |
| BENZOXAZOLE, 2-METHYL- |
| 2-Methyl-4,5-benzo-oxazole |
| Z0P021V3TI |
| NSC-3824 |
| CHEBI:51603 |
| DTXSID50870432 |
| RefChem:475977 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6865 | 68.65% |
| Blood Brain Barrier | + | 0.8879 | 88.79% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.5585 | 55.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9627 | 96.27% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8762 | 87.62% |
| P-glycoprotein inhibitior | - | 0.9868 | 98.68% |
| P-glycoprotein substrate | - | 0.9774 | 97.74% |
| CYP3A4 substrate | - | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7479 | 74.79% |
| CYP3A4 inhibition | - | 0.9664 | 96.64% |
| CYP2C9 inhibition | - | 0.9409 | 94.09% |
| CYP2C19 inhibition | - | 0.7440 | 74.40% |
| CYP2D6 inhibition | - | 0.9018 | 90.18% |
| CYP1A2 inhibition | + | 0.8012 | 80.12% |
| CYP2C8 inhibition | - | 0.7164 | 71.64% |
| CYP inhibitory promiscuity | - | 0.5839 | 58.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4997 | 49.97% |
| Eye corrosion | - | 0.9522 | 95.22% |
| Eye irritation | + | 0.9924 | 99.24% |
| Skin irritation | + | 0.8568 | 85.68% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6015 | 60.15% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.8536 | 85.36% |
| Estrogen receptor binding | - | 0.8734 | 87.34% |
| Androgen receptor binding | - | 0.8031 | 80.31% |
| Thyroid receptor binding | - | 0.7765 | 77.65% |
| Glucocorticoid receptor binding | - | 0.8400 | 84.00% |
| Aromatase binding | - | 0.7790 | 77.90% |
| PPAR gamma | - | 0.8077 | 80.77% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.9024 | 90.24% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.08% | 92.51% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.51% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.28% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.83% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.38% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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