(3S,6S)-3,6-bis[(2R)-3,3-dichloro-2-methylpropyl]-1,4-dimethylpiperazine-2,5-dione
| Internal ID | 33e23727-b338-4e2b-9800-29718d6957f7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3,6-bis[(2R)-3,3-dichloro-2-methylpropyl]-1,4-dimethylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h7-12H,5-6H2,1-4H3/t7-,8-,9+,10+/m1/s1 |
| InChI Key | VRQZGAPBWYEDHZ-IMSYWVGJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22Cl4N2O2 |
| Molecular Weight | 392.10 g/mol |
| Exact Mass | 392.040589 g/mol |
| Topological Polar Surface Area (TPSA) | 40.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,6S)-3,6-bis[(2R)-3,3-dichloro-2-methylpropyl]-1,4-dimethylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s6s-36-bis2r-33-dichloro-2-methylpropyl-14-dimethylpiperazine-25-dione.jpg "2D Structure of (3S,6S)-3,6-bis[(2R)-3,3-dichloro-2-methylpropyl]-1,4-dimethylpiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | + | 0.5941 | 59.41% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4774 | 47.74% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9505 | 95.05% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8318 | 83.18% |
| BSEP inhibitior | - | 0.8707 | 87.07% |
| P-glycoprotein inhibitior | - | 0.7529 | 75.29% |
| P-glycoprotein substrate | - | 0.9254 | 92.54% |
| CYP3A4 substrate | - | 0.6252 | 62.52% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.9479 | 94.79% |
| CYP2C9 inhibition | - | 0.8757 | 87.57% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.8981 | 89.81% |
| CYP2C8 inhibition | - | 0.9940 | 99.40% |
| CYP inhibitory promiscuity | - | 0.9357 | 93.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6842 | 68.42% |
| Carcinogenicity (trinary) | Non-required | 0.6608 | 66.08% |
| Eye corrosion | - | 0.9639 | 96.39% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.6296 | 62.96% |
| Skin corrosion | - | 0.7596 | 75.96% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4476 | 44.76% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8498 | 84.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6962 | 69.62% |
| Nephrotoxicity | + | 0.7107 | 71.07% |
| Acute Oral Toxicity (c) | III | 0.6483 | 64.83% |
| Estrogen receptor binding | + | 0.7334 | 73.34% |
| Androgen receptor binding | + | 0.6374 | 63.74% |
| Thyroid receptor binding | + | 0.7688 | 76.88% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6977 | 69.77% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7593 | 75.93% |
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 | 96.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.73% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.08% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101425117 |
| LOTUS | LTS0169219 |
| wikiData | Q105291919 |