6-Benzyl-3-(3-hydroxybutan-2-yl)-1-methylpiperazine-2,5-dione
| Internal ID | bb46e4a3-6e6c-4876-b0cb-21f54c4894cf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 6-benzyl-3-(3-hydroxybutan-2-yl)-1-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC(C1C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C)C(C)O |
| SMILES (Isomeric) | CC(C1C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C)C(C)O |
| InChI | InChI=1S/C16H22N2O3/c1-10(11(2)19)14-16(21)18(3)13(15(20)17-14)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,19H,9H2,1-3H3,(H,17,20) |
| InChI Key | INKLEHBIDANLJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22N2O3 |
| Molecular Weight | 290.36 g/mol |
| Exact Mass | 290.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7529 | 75.29% |
| Caco-2 | + | 0.5182 | 51.82% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7728 | 77.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8467 | 84.67% |
| BSEP inhibitior | - | 0.7810 | 78.10% |
| P-glycoprotein inhibitior | - | 0.8944 | 89.44% |
| P-glycoprotein substrate | - | 0.6334 | 63.34% |
| CYP3A4 substrate | - | 0.5533 | 55.33% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8029 | 80.29% |
| CYP3A4 inhibition | - | 0.6464 | 64.64% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.8674 | 86.74% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.9342 | 93.42% |
| CYP2C8 inhibition | - | 0.8418 | 84.18% |
| CYP inhibitory promiscuity | - | 0.9022 | 90.22% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8310 | 83.10% |
| Carcinogenicity (trinary) | Non-required | 0.6727 | 67.27% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9990 | 99.90% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3775 | 37.75% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.9040 | 90.40% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8962 | 89.62% |
| Nephrotoxicity | - | 0.7568 | 75.68% |
| Acute Oral Toxicity (c) | III | 0.6846 | 68.46% |
| Estrogen receptor binding | - | 0.5571 | 55.71% |
| Androgen receptor binding | - | 0.6008 | 60.08% |
| Thyroid receptor binding | - | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.5549 | 55.49% |
| Aromatase binding | - | 0.5933 | 59.33% |
| PPAR gamma | - | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.9553 | 95.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7723 | 77.23% |
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 | 99.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.58% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.20% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.31% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.79% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.83% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.34% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.87% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.32% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.41% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.31% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163059231 |
| LOTUS | LTS0161296 |
| wikiData | Q104168948 |