5-(4-Hydroxybenzoyl)-3-(2-methylpropanoyl)imidazolidine-2,4-dione
| Internal ID | c843cf8d-4eb8-4ee7-af16-d06d6714d36a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 5-(4-hydroxybenzoyl)-3-(2-methylpropanoyl)imidazolidine-2,4-dione |
| SMILES (Canonical) | CC(C)C(=O)N1C(=O)C(NC1=O)C(=O)C2=CC=C(C=C2)O |
| SMILES (Isomeric) | CC(C)C(=O)N1C(=O)C(NC1=O)C(=O)C2=CC=C(C=C2)O |
| InChI | InChI=1S/C14H14N2O5/c1-7(2)12(19)16-13(20)10(15-14(16)21)11(18)8-3-5-9(17)6-4-8/h3-7,10,17H,1-2H3,(H,15,21) |
| InChI Key | WZYOBCAJMFWAFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14N2O5 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.09027155 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9239 | 92.39% |
| Caco-2 | + | 0.8516 | 85.16% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8133 | 81.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8422 | 84.22% |
| P-glycoprotein inhibitior | - | 0.8201 | 82.01% |
| P-glycoprotein substrate | - | 0.7056 | 70.56% |
| CYP3A4 substrate | - | 0.5800 | 58.00% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.8834 | 88.34% |
| CYP2C9 inhibition | - | 0.9164 | 91.64% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.8625 | 86.25% |
| CYP1A2 inhibition | - | 0.9167 | 91.67% |
| CYP2C8 inhibition | - | 0.8264 | 82.64% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7210 | 72.10% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.9089 | 90.89% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6962 | 69.62% |
| Nephrotoxicity | + | 0.6205 | 62.05% |
| Acute Oral Toxicity (c) | III | 0.7530 | 75.30% |
| Estrogen receptor binding | + | 0.5359 | 53.59% |
| Androgen receptor binding | + | 0.7535 | 75.35% |
| Thyroid receptor binding | - | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | - | 0.4644 | 46.44% |
| Aromatase binding | + | 0.6038 | 60.38% |
| PPAR gamma | - | 0.5906 | 59.06% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.3968 | 39.68% |
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 | 96.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.25% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.77% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.61% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.06% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.70% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815548 |
| LOTUS | LTS0224004 |
| wikiData | Q104200784 |