3,6-Di(butan-2-yl)-1,4-dihydroxypiperazine-2,5-dione
| Internal ID | e9da00ef-edbc-4eab-be3f-99fade94030c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3,6-di(butan-2-yl)-1,4-dihydroxypiperazine-2,5-dione |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)N1O)C(C)CC)O |
| SMILES (Isomeric) | CCC(C)C1C(=O)N(C(C(=O)N1O)C(C)CC)O |
| InChI | InChI=1S/C12H22N2O4/c1-5-7(3)9-11(15)14(18)10(8(4)6-2)12(16)13(9)17/h7-10,17-18H,5-6H2,1-4H3 |
| InChI Key | CDDSBAXLZOLDTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22N2O4 |
| Molecular Weight | 258.31 g/mol |
| Exact Mass | 258.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 81.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6108 | 61.08% |
| Caco-2 | + | 0.5240 | 52.40% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7295 | 72.95% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9568 | 95.68% |
| BSEP inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | - | 0.8323 | 83.23% |
| P-glycoprotein substrate | - | 0.9666 | 96.66% |
| CYP3A4 substrate | - | 0.7308 | 73.08% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.7559 | 75.59% |
| CYP2C9 inhibition | - | 0.8557 | 85.57% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.8856 | 88.56% |
| CYP2C8 inhibition | - | 0.9957 | 99.57% |
| CYP inhibitory promiscuity | - | 0.9892 | 98.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5009 | 50.09% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.7696 | 76.96% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6036 | 60.36% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6335 | 63.35% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6534 | 65.34% |
| Nephrotoxicity | + | 0.4575 | 45.75% |
| Acute Oral Toxicity (c) | III | 0.6210 | 62.10% |
| Estrogen receptor binding | + | 0.6608 | 66.08% |
| Androgen receptor binding | - | 0.5621 | 56.21% |
| Thyroid receptor binding | + | 0.6702 | 67.02% |
| Glucocorticoid receptor binding | - | 0.7176 | 71.76% |
| Aromatase binding | - | 0.6699 | 66.99% |
| PPAR gamma | - | 0.8018 | 80.18% |
| Honey bee toxicity | - | 0.9293 | 92.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.6336 | 63.36% |
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 | 96.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.41% | 97.25% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.60% | 91.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.90% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.03% | 90.00% |
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 | 162893360 |
| LOTUS | LTS0267279 |
| wikiData | Q104954242 |