(S)-5-isopropyl-3-methoxyimidazolidine-2,4-dione
| Internal ID | 00434f9a-0225-4b99-961a-5d1b64a0234a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5S)-3-methoxy-5-propan-2-ylimidazolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12N2O3/c1-4(2)5-6(10)9(12-3)7(11)8-5/h4-5H,1-3H3,(H,8,11)/t5-/m0/s1 |
| InChI Key | LNRDHBDBXMQVFJ-YFKPBYRVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H12N2O3 |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (5S)-3-methoxy-5-propan-2-ylimidazolidine-2,4-dione |
| RefChem:70444 |
| CHEBI:210944 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | - | 0.6815 | 68.15% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9313 | 93.13% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9629 | 96.29% |
| P-glycoprotein inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein substrate | - | 0.8906 | 89.06% |
| CYP3A4 substrate | - | 0.6228 | 62.28% |
| CYP2C9 substrate | + | 0.5650 | 56.50% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.9249 | 92.49% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | - | 0.8424 | 84.24% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.8049 | 80.49% |
| CYP2C8 inhibition | - | 0.9926 | 99.26% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4848 | 48.48% |
| Eye corrosion | - | 0.9506 | 95.06% |
| Eye irritation | - | 0.6597 | 65.97% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7122 | 71.22% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5948 | 59.48% |
| Nephrotoxicity | + | 0.4906 | 49.06% |
| Acute Oral Toxicity (c) | III | 0.4909 | 49.09% |
| Estrogen receptor binding | - | 0.9174 | 91.74% |
| Androgen receptor binding | - | 0.8176 | 81.76% |
| Thyroid receptor binding | - | 0.6272 | 62.72% |
| Glucocorticoid receptor binding | - | 0.9029 | 90.29% |
| Aromatase binding | - | 0.7567 | 75.67% |
| PPAR gamma | - | 0.8070 | 80.70% |
| Honey bee toxicity | - | 0.8281 | 82.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6824 | 68.24% |
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 | 96.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.43% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.69% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.52% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132608794 |
| LOTUS | LTS0271390 |
| wikiData | Q105154449 |