6-Benzyl-1-methyl-3-(2-methylpropyl)piperazine-2,5-dione
| Internal ID | e442a888-5b5b-4959-8f3f-07482664144e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 6-benzyl-1-methyl-3-(2-methylpropyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(C)CC1C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C |
| SMILES (Isomeric) | CC(C)CC1C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C |
| InChI | InChI=1S/C16H22N2O2/c1-11(2)9-13-16(20)18(3)14(15(19)17-13)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3,(H,17,19) |
| InChI Key | IVANPGILQDNOCW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22N2O2 |
| Molecular Weight | 274.36 g/mol |
| Exact Mass | 274.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.8290 | 82.90% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5134 | 51.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6281 | 62.81% |
| BSEP inhibitior | - | 0.5279 | 52.79% |
| P-glycoprotein inhibitior | - | 0.8836 | 88.36% |
| P-glycoprotein substrate | + | 0.5601 | 56.01% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.7695 | 76.95% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8932 | 89.32% |
| CYP2C8 inhibition | - | 0.9140 | 91.40% |
| CYP inhibitory promiscuity | - | 0.9280 | 92.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Non-required | 0.6575 | 65.75% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9981 | 99.81% |
| Skin irritation | - | 0.6992 | 69.92% |
| Skin corrosion | - | 0.8685 | 86.85% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6952 | 69.52% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7962 | 79.62% |
| Nephrotoxicity | - | 0.7131 | 71.31% |
| Acute Oral Toxicity (c) | III | 0.6890 | 68.90% |
| Estrogen receptor binding | - | 0.6617 | 66.17% |
| Androgen receptor binding | - | 0.5465 | 54.65% |
| Thyroid receptor binding | - | 0.7597 | 75.97% |
| Glucocorticoid receptor binding | - | 0.5844 | 58.44% |
| Aromatase binding | - | 0.6407 | 64.07% |
| PPAR gamma | - | 0.7712 | 77.12% |
| Honey bee toxicity | - | 0.9310 | 93.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4943 | 49.43% |
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 | 99.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.28% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.40% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.72% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.52% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.08% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.55% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.82% | 93.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.86% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.35% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 13994535 |
| LOTUS | LTS0054284 |
| wikiData | Q105120953 |