1-Ethenoxy-2-methylbenzene
| Internal ID | 5f8af475-5723-4817-aa19-8cdff5d0c572 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenoxy compounds |
| IUPAC Name | 1-ethenoxy-2-methylbenzene |
| SMILES (Canonical) | CC1=CC=CC=C1OC=C |
| SMILES (Isomeric) | CC1=CC=CC=C1OC=C |
| InChI | InChI=1S/C9H10O/c1-3-10-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3 |
| InChI Key | TWWWGBSUPNNTMJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H10O |
| Molecular Weight | 134.17 g/mol |
| Exact Mass | 134.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 934-21-4 |
| tolyl vinyl ether |
| 1-Methyl-2-vinyloxy-benzene |
| SCHEMBL194092 |
| DTXSID20444245 |
| AKOS015713887 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9713 | 97.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7599 | 75.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9575 | 95.75% |
| OATP1B3 inhibitior | + | 0.9832 | 98.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9807 | 98.07% |
| CYP3A4 substrate | - | 0.6336 | 63.36% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.6930 | 69.30% |
| CYP3A4 inhibition | - | 0.8732 | 87.32% |
| CYP2C9 inhibition | - | 0.8092 | 80.92% |
| CYP2C19 inhibition | + | 0.5870 | 58.70% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | + | 0.8318 | 83.18% |
| CYP2C8 inhibition | - | 0.6205 | 62.05% |
| CYP inhibitory promiscuity | + | 0.6672 | 66.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6540 | 65.40% |
| Carcinogenicity (trinary) | Warning | 0.4881 | 48.81% |
| Eye corrosion | + | 0.9610 | 96.10% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.5689 | 56.89% |
| Skin corrosion | + | 0.5312 | 53.12% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6029 | 60.29% |
| Micronuclear | - | 0.8511 | 85.11% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.9597 | 95.97% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.8620 | 86.20% |
| Estrogen receptor binding | - | 0.7885 | 78.85% |
| Androgen receptor binding | - | 0.9478 | 94.78% |
| Thyroid receptor binding | - | 0.8308 | 83.08% |
| Glucocorticoid receptor binding | - | 0.9302 | 93.02% |
| Aromatase binding | - | 0.7907 | 79.07% |
| PPAR gamma | - | 0.9125 | 91.25% |
| Honey bee toxicity | - | 0.8926 | 89.26% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.32% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.21% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.16% | 98.95% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.06% | 93.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.81% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.17% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10749231 |
| LOTUS | LTS0238228 |
| wikiData | Q82262331 |