1-[4-(1,2-Dihydroxyethyl)phenyl]ethanone
| Internal ID | e8baa353-aa30-42a2-afd2-2328df7f7f11 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[4-(1,2-dihydroxyethyl)phenyl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-7(12)8-2-4-9(5-3-8)10(13)6-11/h2-5,10-11,13H,6H2,1H3 |
| InChI Key | VFYMSAONOBWBNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[4-(1,2-Dihydroxyethyl)phenyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-4-12-dihydroxyethylphenylethanone.jpg "2D Structure of 1-[4-(1,2-Dihydroxyethyl)phenyl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.7258 | 72.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8555 | 85.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9535 | 95.35% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.8891 | 88.91% |
| CYP3A4 substrate | - | 0.7541 | 75.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7938 | 79.38% |
| CYP3A4 inhibition | - | 0.9198 | 91.98% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.8135 | 81.35% |
| CYP2C8 inhibition | - | 0.9575 | 95.75% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7517 | 75.17% |
| Carcinogenicity (trinary) | Non-required | 0.7742 | 77.42% |
| Eye corrosion | - | 0.7852 | 78.52% |
| Eye irritation | + | 0.8422 | 84.22% |
| Skin irritation | + | 0.5302 | 53.02% |
| Skin corrosion | - | 0.7822 | 78.22% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8216 | 82.16% |
| Micronuclear | - | 0.7702 | 77.02% |
| Hepatotoxicity | - | 0.6797 | 67.97% |
| skin sensitisation | + | 0.5631 | 56.31% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7449 | 74.49% |
| Acute Oral Toxicity (c) | III | 0.6839 | 68.39% |
| Estrogen receptor binding | - | 0.9268 | 92.68% |
| Androgen receptor binding | - | 0.8700 | 87.00% |
| Thyroid receptor binding | - | 0.8085 | 80.85% |
| Glucocorticoid receptor binding | - | 0.9353 | 93.53% |
| Aromatase binding | - | 0.7946 | 79.46% |
| PPAR gamma | - | 0.8385 | 83.85% |
| Honey bee toxicity | - | 0.9206 | 92.06% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.7946 | 79.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.63% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.57% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.10% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.57% | 91.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.08% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 90742626 |
| LOTUS | LTS0142928 |
| wikiData | Q104199339 |