1-(2-Hydroxy-5-prop-2-enylphenoxy)propan-2-one
| Internal ID | 7a3bf517-fed2-4452-a265-487ced59e68e |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 1-(2-hydroxy-5-prop-2-enylphenoxy)propan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O3/c1-3-4-10-5-6-11(14)12(7-10)15-8-9(2)13/h3,5-7,14H,1,4,8H2,2H3 |
| InChI Key | NQJORQSRECFFOI-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.6905 | 69.05% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9152 | 91.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7745 | 77.45% |
| P-glycoprotein inhibitior | - | 0.9696 | 96.96% |
| P-glycoprotein substrate | - | 0.9056 | 90.56% |
| CYP3A4 substrate | - | 0.5890 | 58.90% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.6640 | 66.40% |
| CYP3A4 inhibition | - | 0.7351 | 73.51% |
| CYP2C9 inhibition | - | 0.7694 | 76.94% |
| CYP2C19 inhibition | - | 0.6198 | 61.98% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | + | 0.7133 | 71.33% |
| CYP2C8 inhibition | + | 0.6554 | 65.54% |
| CYP inhibitory promiscuity | - | 0.6354 | 63.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8050 | 80.50% |
| Carcinogenicity (trinary) | Non-required | 0.6291 | 62.91% |
| Eye corrosion | - | 0.8450 | 84.50% |
| Eye irritation | + | 0.8916 | 89.16% |
| Skin irritation | - | 0.5825 | 58.25% |
| Skin corrosion | - | 0.8850 | 88.50% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5970 | 59.70% |
| Micronuclear | - | 0.7262 | 72.62% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.6247 | 62.47% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6129 | 61.29% |
| Acute Oral Toxicity (c) | III | 0.7247 | 72.47% |
| Estrogen receptor binding | + | 0.5915 | 59.15% |
| Androgen receptor binding | - | 0.7050 | 70.50% |
| Thyroid receptor binding | - | 0.7699 | 76.99% |
| Glucocorticoid receptor binding | - | 0.6254 | 62.54% |
| Aromatase binding | - | 0.6597 | 65.97% |
| PPAR gamma | - | 0.5702 | 57.02% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.97% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.26% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.30% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.98% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.47% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.02% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.05% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.85% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
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