(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
| Internal ID | e0f9fd7e-d933-40b9-a514-342d79131cf3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18N2O2S/c1-6(2)8-10(14)11-7(4-5-15-3)9(13)12-8/h6-8H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1 |
| InChI Key | PLPBLFIRKVGHBJ-YUMQZZPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H18N2O2S |
| Molecular Weight | 230.33 g/mol |
| Exact Mass | 230.10889899 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9458 | 94.58% |
| Caco-2 | - | 0.6675 | 66.75% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6380 | 63.80% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | - | 0.9293 | 92.93% |
| P-glycoprotein substrate | - | 0.6075 | 60.75% |
| CYP3A4 substrate | - | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.9745 | 97.45% |
| CYP2C9 inhibition | - | 0.9314 | 93.14% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.9212 | 92.12% |
| CYP2C8 inhibition | - | 0.9423 | 94.23% |
| CYP inhibitory promiscuity | - | 0.9937 | 99.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7102 | 71.02% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.7317 | 73.17% |
| Skin corrosion | - | 0.8761 | 87.61% |
| Ames mutagenesis | - | 0.6478 | 64.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6386 | 63.86% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6458 | 64.58% |
| Acute Oral Toxicity (c) | III | 0.6667 | 66.67% |
| Estrogen receptor binding | - | 0.7558 | 75.58% |
| Androgen receptor binding | - | 0.7825 | 78.25% |
| Thyroid receptor binding | - | 0.5951 | 59.51% |
| Glucocorticoid receptor binding | - | 0.8023 | 80.23% |
| Aromatase binding | - | 0.8587 | 85.87% |
| PPAR gamma | - | 0.8377 | 83.77% |
| Honey bee toxicity | - | 0.8743 | 87.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8443 | 84.43% |
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 | 95.62% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.32% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.94% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.35% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.66% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.41% | 85.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.29% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.37% | 89.34% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.82% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.88% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.86% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.47% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163112287 |
| LOTUS | LTS0142298 |
| wikiData | Q105211107 |