2'-Hydroxy-4'-methoxypropiophenone
| Internal ID | 20aed8c8-1f7d-4a37-89ef-d73dbbf0370d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2-hydroxy-4-methoxyphenyl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-3-9(11)8-5-4-7(13-2)6-10(8)12/h4-6,12H,3H2,1-2H3 |
| InChI Key | MAKZPFSTXDXNJN-UHFFFAOYSA-N |
| Popularity | 5 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 | 2.50 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 1-(2-hydroxy-4-methoxyphenyl)propan-1-one |
| 2'-Hydroxy-4'-methoxypropiophenone |
| NSC35524 |
| 1-(2-hydroxy-4-methoxyphenyl)-1-propanone |
| SCHEMBL2260356 |
| CHEMBL3274367 |
| DTXSID40284089 |
| MFCD04037453 |
| NSC-35524 |
| AKOS000112433 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8843 | 88.43% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9417 | 94.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9590 | 95.90% |
| OATP1B3 inhibitior | + | 0.9854 | 98.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9155 | 91.55% |
| P-glycoprotein inhibitior | - | 0.9705 | 97.05% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.6532 | 65.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | - | 0.8541 | 85.41% |
| CYP2C9 inhibition | - | 0.9026 | 90.26% |
| CYP2C19 inhibition | + | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.7989 | 79.89% |
| CYP1A2 inhibition | + | 0.6092 | 60.92% |
| CYP2C8 inhibition | - | 0.5873 | 58.73% |
| CYP inhibitory promiscuity | - | 0.5723 | 57.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6967 | 69.67% |
| Carcinogenicity (trinary) | Non-required | 0.6479 | 64.79% |
| Eye corrosion | + | 0.4697 | 46.97% |
| Eye irritation | + | 0.9638 | 96.38% |
| Skin irritation | + | 0.5681 | 56.81% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7478 | 74.78% |
| Micronuclear | - | 0.6908 | 69.08% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.6592 | 65.92% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6998 | 69.98% |
| Acute Oral Toxicity (c) | III | 0.7131 | 71.31% |
| Estrogen receptor binding | - | 0.7266 | 72.66% |
| Androgen receptor binding | - | 0.6024 | 60.24% |
| Thyroid receptor binding | - | 0.7055 | 70.55% |
| Glucocorticoid receptor binding | - | 0.7637 | 76.37% |
| Aromatase binding | - | 0.5610 | 56.10% |
| PPAR gamma | - | 0.5146 | 51.46% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7886 | 78.86% |
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 | 96.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.28% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.87% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.36% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.60% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.41% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.45% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.80% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.14% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 234836 |
| LOTUS | LTS0002117 |
| wikiData | Q82018904 |