(1R)-(3-acetophenyl)-1,2-ethanediol
| Internal ID | 806ad71b-8dfd-40eb-a3f2-97432024f42f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[3-[(1R)-1,2-dihydroxyethyl]phenyl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-7(12)8-3-2-4-9(5-8)10(13)6-11/h2-5,10-11,13H,6H2,1H3/t10-/m0/s1 |
| InChI Key | IYBBCIHVMPVXDA-JTQLQIEISA-N |
| Popularity | 2 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 |
| (1R)-(3-acetophenyl)-1,2-ethanediol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.5707 | 57.07% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8555 | 85.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9614 | 96.14% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9241 | 92.41% |
| P-glycoprotein inhibitior | - | 0.9820 | 98.20% |
| P-glycoprotein substrate | - | 0.8422 | 84.22% |
| CYP3A4 substrate | - | 0.6946 | 69.46% |
| 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 | - | 0.9591 | 95.91% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7517 | 75.17% |
| Carcinogenicity (trinary) | Non-required | 0.7742 | 77.42% |
| Eye corrosion | - | 0.7852 | 78.52% |
| Eye irritation | + | 0.8624 | 86.24% |
| Skin irritation | + | 0.5302 | 53.02% |
| Skin corrosion | - | 0.7822 | 78.22% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7323 | 73.23% |
| Micronuclear | - | 0.7702 | 77.02% |
| Hepatotoxicity | - | 0.7047 | 70.47% |
| skin sensitisation | + | 0.5631 | 56.31% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7473 | 74.73% |
| Acute Oral Toxicity (c) | III | 0.6839 | 68.39% |
| Estrogen receptor binding | - | 0.9581 | 95.81% |
| Androgen receptor binding | - | 0.9160 | 91.60% |
| Thyroid receptor binding | - | 0.6764 | 67.64% |
| Glucocorticoid receptor binding | - | 0.9001 | 90.01% |
| Aromatase binding | - | 0.9306 | 93.06% |
| PPAR gamma | - | 0.8517 | 85.17% |
| Honey bee toxicity | - | 0.9556 | 95.56% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.53% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.46% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.41% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.02% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.78% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.79% | 86.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.08% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.94% | 85.14% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.42% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 59296755 |
| LOTUS | LTS0271705 |
| wikiData | Q75059656 |