1,6-Dimethyl-6-methylsulfanylpiperazine-2,3,5-trione
| Internal ID | da425e78-ef55-465a-8520-2e4c20d4fed5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1,6-dimethyl-6-methylsulfanylpiperazine-2,3,5-trione |
| SMILES (Canonical) | CC1(C(=O)NC(=O)C(=O)N1C)SC |
| SMILES (Isomeric) | CC1(C(=O)NC(=O)C(=O)N1C)SC |
| InChI | InChI=1S/C7H10N2O3S/c1-7(13-3)6(12)8-4(10)5(11)9(7)2/h1-3H3,(H,8,10,12) |
| InChI Key | LLTTXBHVSXYWOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H10N2O3S |
| Molecular Weight | 202.23 g/mol |
| Exact Mass | 202.04121336 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5534 | 55.34% |
| Caco-2 | + | 0.5057 | 50.57% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5781 | 57.81% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9375 | 93.75% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9500 | 95.00% |
| P-glycoprotein inhibitior | - | 0.9594 | 95.94% |
| P-glycoprotein substrate | - | 0.9141 | 91.41% |
| CYP3A4 substrate | - | 0.5631 | 56.31% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.8360 | 83.60% |
| CYP2C19 inhibition | - | 0.8567 | 85.67% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | - | 0.9856 | 98.56% |
| CYP inhibitory promiscuity | - | 0.9449 | 94.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6522 | 65.22% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.7867 | 78.67% |
| Skin irritation | - | 0.7047 | 70.47% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6668 | 66.68% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.8051 | 80.51% |
| skin sensitisation | - | 0.8764 | 87.64% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | - | 0.6505 | 65.05% |
| Androgen receptor binding | - | 0.6083 | 60.83% |
| Thyroid receptor binding | - | 0.7044 | 70.44% |
| Glucocorticoid receptor binding | - | 0.8575 | 85.75% |
| Aromatase binding | - | 0.6797 | 67.97% |
| PPAR gamma | - | 0.8529 | 85.29% |
| Honey bee toxicity | - | 0.8938 | 89.38% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8375 | 83.75% |
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 | 90.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.69% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.19% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.78% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.21% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163065408 |
| LOTUS | LTS0038711 |
| wikiData | Q104171075 |