Allyl phenyl ether
| Internal ID | 39d8e58d-7a8b-4b91-a88a-7bb9842537d7 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | prop-2-enoxybenzene |
| SMILES (Canonical) | C=CCOC1=CC=CC=C1 |
| SMILES (Isomeric) | C=CCOC1=CC=CC=C1 |
| InChI | InChI=1S/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2 |
| InChI Key | POSICDHOUBKJKP-UHFFFAOYSA-N |
| Popularity | 231 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 | 2.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 1746-13-0 |
| Allyloxybenzene |
| Benzene, (2-propenyloxy)- |
| Phenyl allyl ether |
| Ether, allyl phenyl |
| Phenylpropenyl ether |
| Benzene, (2-propen-1-yloxy)- |
| Phenyl 2-propenyl ether |
| 26S07OSX4O |
| NSC-4746 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9516 | 95.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7284 | 72.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9574 | 95.74% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9002 | 90.02% |
| P-glycoprotein inhibitior | - | 0.9879 | 98.79% |
| P-glycoprotein substrate | - | 0.9927 | 99.27% |
| CYP3A4 substrate | - | 0.7101 | 71.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4047 | 40.47% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.9159 | 91.59% |
| CYP2C19 inhibition | + | 0.6491 | 64.91% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | + | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.5759 | 57.59% |
| CYP inhibitory promiscuity | + | 0.6566 | 65.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6002 | 60.02% |
| Carcinogenicity (trinary) | Non-required | 0.5482 | 54.82% |
| Eye corrosion | + | 0.7593 | 75.93% |
| Eye irritation | + | 0.9962 | 99.62% |
| Skin irritation | + | 0.5519 | 55.19% |
| Skin corrosion | - | 0.7788 | 77.88% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6318 | 63.18% |
| Micronuclear | - | 0.8760 | 87.60% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.9258 | 92.58% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5227 | 52.27% |
| Acute Oral Toxicity (c) | III | 0.8175 | 81.75% |
| Estrogen receptor binding | - | 0.7600 | 76.00% |
| Androgen receptor binding | - | 0.7036 | 70.36% |
| Thyroid receptor binding | - | 0.7626 | 76.26% |
| Glucocorticoid receptor binding | - | 0.8444 | 84.44% |
| Aromatase binding | - | 0.7111 | 71.11% |
| PPAR gamma | - | 0.7515 | 75.15% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9447 | 94.47% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.74% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.08% | 94.62% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.92% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.68% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.08% | 90.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.95% | 93.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.70% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.54% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.89% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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