2-Hydroxy-1-phenyl-3-pentanone
| Internal ID | 38ed21a9-f9e2-4c45-8f0b-248ee5cd4a21 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 2-hydroxy-1-phenylpentan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O2/c1-2-10(12)11(13)8-9-6-4-3-5-7-9/h3-7,11,13H,2,8H2,1H3 |
| InChI Key | BLINVGVCILRBBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| SCHEMBL109575 |
| 2-hydroxy-1-phenylpentan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9110 | 91.10% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 0.8655 | 86.55% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7871 | 78.71% |
| P-glycoprotein inhibitior | - | 0.9920 | 99.20% |
| P-glycoprotein substrate | - | 0.9353 | 93.53% |
| CYP3A4 substrate | - | 0.7134 | 71.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6651 | 66.51% |
| CYP3A4 inhibition | - | 0.9479 | 94.79% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.8566 | 85.66% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.6394 | 63.94% |
| CYP2C8 inhibition | - | 0.9121 | 91.21% |
| CYP inhibitory promiscuity | - | 0.8929 | 89.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6619 | 66.19% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.6938 | 69.38% |
| Eye irritation | + | 0.6171 | 61.71% |
| Skin irritation | + | 0.7734 | 77.34% |
| Skin corrosion | - | 0.7559 | 75.59% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7891 | 78.91% |
| Hepatotoxicity | - | 0.6337 | 63.37% |
| skin sensitisation | + | 0.8581 | 85.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6283 | 62.83% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8226 | 82.26% |
| Acute Oral Toxicity (c) | III | 0.7777 | 77.77% |
| Estrogen receptor binding | - | 0.8494 | 84.94% |
| Androgen receptor binding | - | 0.7072 | 70.72% |
| Thyroid receptor binding | - | 0.8908 | 89.08% |
| Glucocorticoid receptor binding | - | 0.7290 | 72.90% |
| Aromatase binding | - | 0.8492 | 84.92% |
| PPAR gamma | - | 0.6646 | 66.46% |
| Honey bee toxicity | - | 0.9796 | 97.96% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3966 | 39.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.72% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.35% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13541726 |
| LOTUS | LTS0076744 |
| wikiData | Q103816837 |