2-Hydroxy-1-(4-methoxyphenyl)propan-1-one
| Internal ID | 1747c507-d88a-4d73-b324-8b07ea62ab55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 2-hydroxy-1-(4-methoxyphenyl)propan-1-one |
| SMILES (Canonical) | CC(C(=O)C1=CC=C(C=C1)OC)O |
| SMILES (Isomeric) | CC(C(=O)C1=CC=C(C=C1)OC)O |
| InChI | InChI=1S/C10H12O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,11H,1-2H3 |
| InChI Key | GTROJNGJJKJMDO-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 15482-28-7 |
| 2-hydroxy-(4'-methoxy)-propiophenone |
| (4-Methoxyphenyl)(1-hydroxyethyl) ketone |
| SCHEMBL2633871 |
| GTROJNGJJKJMDO-UHFFFAOYSA-N |
| AKOS011306091 |
| Propiophenone, 2-hydroxy-4'-methoxy- |
| 1-(4'-Methoxyphenyl)-1-oxopropan-2-ol |
| 2-hydroxy-1-(4-methoxyphenyl)-1-propanone |
| CS-0250880 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9095 | 90.95% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9204 | 92.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9531 | 95.31% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9555 | 95.55% |
| P-glycoprotein inhibitior | - | 0.9761 | 97.61% |
| P-glycoprotein substrate | - | 0.9682 | 96.82% |
| CYP3A4 substrate | - | 0.6883 | 68.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7178 | 71.78% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.9844 | 98.44% |
| CYP2C19 inhibition | - | 0.8807 | 88.07% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.7226 | 72.26% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.9234 | 92.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6839 | 68.39% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | + | 0.9016 | 90.16% |
| Eye irritation | + | 0.9370 | 93.70% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7332 | 73.32% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6835 | 68.35% |
| skin sensitisation | - | 0.6917 | 69.17% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.9270 | 92.70% |
| Estrogen receptor binding | - | 0.8633 | 86.33% |
| Androgen receptor binding | - | 0.5952 | 59.52% |
| Thyroid receptor binding | - | 0.7770 | 77.70% |
| Glucocorticoid receptor binding | - | 0.8607 | 86.07% |
| Aromatase binding | - | 0.7388 | 73.88% |
| PPAR gamma | - | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.9760 | 97.60% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4065 | 40.65% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.02% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.50% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.12% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.95% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.60% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.46% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.56% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.35% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.31% | 96.00% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.65% | 98.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.56% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
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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| PubChem | 13311951 |
| LOTUS | LTS0110657 |
| wikiData | Q105019342 |