(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione
| Internal ID | cd316ad8-cadc-44e4-857c-f6968f100121 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N2O3/c1-4(2)6-8(13)11-7(5(3)12)9(14)10-6/h4-7,12H,1-3H3,(H,10,14)(H,11,13)/t5-,6+,7+/m1/s1 |
| InChI Key | FRRDNUIIZDKPFD-VQVTYTSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H16N2O3 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s6s-3-1r-1-hydroxyethyl-6-propan-2-ylpiperazine-25-dione.jpg "2D Structure of (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-propan-2-ylpiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7905 | 79.05% |
| Caco-2 | - | 0.7500 | 75.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8795 | 87.95% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9568 | 95.68% |
| BSEP inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein substrate | - | 0.8993 | 89.93% |
| CYP3A4 substrate | - | 0.7113 | 71.13% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.9023 | 90.23% |
| CYP2C9 inhibition | - | 0.9593 | 95.93% |
| CYP2C19 inhibition | - | 0.9382 | 93.82% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.9445 | 94.45% |
| CYP2C8 inhibition | - | 0.9953 | 99.53% |
| CYP inhibitory promiscuity | - | 0.9858 | 98.58% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8210 | 82.10% |
| Carcinogenicity (trinary) | Non-required | 0.7371 | 73.71% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.6628 | 66.28% |
| Skin irritation | - | 0.8016 | 80.16% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7578 | 75.78% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5996 | 59.96% |
| skin sensitisation | - | 0.9124 | 91.24% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5812 | 58.12% |
| Acute Oral Toxicity (c) | III | 0.6077 | 60.77% |
| Estrogen receptor binding | - | 0.8134 | 81.34% |
| Androgen receptor binding | - | 0.8010 | 80.10% |
| Thyroid receptor binding | - | 0.6607 | 66.07% |
| Glucocorticoid receptor binding | - | 0.7931 | 79.31% |
| Aromatase binding | - | 0.8351 | 83.51% |
| PPAR gamma | - | 0.8493 | 84.93% |
| Honey bee toxicity | - | 0.9452 | 94.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9328 | 93.28% |
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 | 94.66% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.14% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.78% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.08% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 163108730 |
| LOTUS | LTS0029712 |
| wikiData | Q105000386 |