2',4'-Dimethoxypropiophenone
| Internal ID | c1115954-5942-44d1-bd72-fb891f9f4c3e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(2,4-dimethoxyphenyl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-4-10(12)9-6-5-8(13-2)7-11(9)14-3/h5-7H,4H2,1-3H3 |
| InChI Key | MIAQBCIDZSELDU-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 831-00-5 |
| 1-(2,4-Dimethoxyphenyl)-1-propanone |
| EINECS 212-601-7 |
| DTXSID00232167 |
| NSC 34097 |
| RefChem:439432 |
| DTXCID00154658 |
| 212-601-7 |
| 1-(2,4-dimethoxyphenyl)propan-1-one |
| Propiophenone, 2',4'-dimethoxy- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9042 | 90.42% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.9227 | 92.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9643 | 96.43% |
| OATP1B3 inhibitior | + | 0.9822 | 98.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8918 | 89.18% |
| P-glycoprotein inhibitior | - | 0.9648 | 96.48% |
| P-glycoprotein substrate | - | 0.9216 | 92.16% |
| CYP3A4 substrate | - | 0.6433 | 64.33% |
| CYP2C9 substrate | - | 0.8128 | 81.28% |
| CYP2D6 substrate | - | 0.6995 | 69.95% |
| CYP3A4 inhibition | - | 0.9177 | 91.77% |
| CYP2C9 inhibition | - | 0.9468 | 94.68% |
| CYP2C19 inhibition | + | 0.6877 | 68.77% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | + | 0.7958 | 79.58% |
| CYP2C8 inhibition | - | 0.6063 | 60.63% |
| CYP inhibitory promiscuity | + | 0.5124 | 51.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6778 | 67.78% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | + | 0.5640 | 56.40% |
| Eye irritation | + | 0.9287 | 92.87% |
| Skin irritation | - | 0.7097 | 70.97% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6017 | 60.17% |
| Micronuclear | - | 0.6608 | 66.08% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6897 | 68.97% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7030 | 70.30% |
| Acute Oral Toxicity (c) | III | 0.7620 | 76.20% |
| Estrogen receptor binding | - | 0.6903 | 69.03% |
| Androgen receptor binding | - | 0.7305 | 73.05% |
| Thyroid receptor binding | - | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | - | 0.8030 | 80.30% |
| Aromatase binding | + | 0.5401 | 54.01% |
| PPAR gamma | - | 0.6335 | 63.35% |
| Honey bee toxicity | - | 0.9781 | 97.81% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7249 | 72.49% |
| Fish aquatic toxicity | + | 0.8411 | 84.11% |
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 | 97.55% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.76% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.71% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.29% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.41% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.65% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.25% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.61% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.57% | 97.36% |
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