1,4-Dihydroxy-3,6-di(propan-2-yl)piperazine-2,5-dione
| Internal ID | 344ecf05-b656-4bc9-b141-4c3b11ea643a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1,4-dihydroxy-3,6-di(propan-2-yl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18N2O4/c1-5(2)7-9(13)12(16)8(6(3)4)10(14)11(7)15/h5-8,15-16H,1-4H3 |
| InChI Key | VRDPIJDRSGUDPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18N2O4 |
| Molecular Weight | 230.26 g/mol |
| Exact Mass | 230.12665706 g/mol |
| Topological Polar Surface Area (TPSA) | 81.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.6517 | 65.17% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8551 | 85.51% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9662 | 96.62% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9818 | 98.18% |
| BSEP inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | - | 0.8769 | 87.69% |
| P-glycoprotein substrate | - | 0.9814 | 98.14% |
| CYP3A4 substrate | - | 0.6995 | 69.95% |
| CYP2C9 substrate | + | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8756 | 87.56% |
| CYP3A4 inhibition | - | 0.8758 | 87.58% |
| CYP2C9 inhibition | - | 0.9059 | 90.59% |
| CYP2C19 inhibition | - | 0.9058 | 90.58% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.9001 | 90.01% |
| CYP2C8 inhibition | - | 0.9992 | 99.92% |
| CYP inhibitory promiscuity | - | 0.9938 | 99.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5329 | 53.29% |
| Eye corrosion | - | 0.9662 | 96.62% |
| Eye irritation | - | 0.5401 | 54.01% |
| Skin irritation | - | 0.7419 | 74.19% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6404 | 64.04% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7408 | 74.08% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5784 | 57.84% |
| Nephrotoxicity | + | 0.5051 | 50.51% |
| Acute Oral Toxicity (c) | III | 0.6021 | 60.21% |
| Estrogen receptor binding | - | 0.5072 | 50.72% |
| Androgen receptor binding | - | 0.6476 | 64.76% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | - | 0.7130 | 71.30% |
| Aromatase binding | - | 0.6906 | 69.06% |
| PPAR gamma | - | 0.7580 | 75.80% |
| Honey bee toxicity | - | 0.8878 | 88.78% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7649 | 76.49% |
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 | 95.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.31% | 91.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12789510 |
| LOTUS | LTS0014705 |
| wikiData | Q105291687 |