(3S,6S)-3-Benzyl-6-methylpiperazine-2,5-dione
| Internal ID | cf367fc7-6d7f-4576-989e-d387f1593d97 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-benzyl-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N1)CC2=CC=CC=C2 |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2 |
| InChI | InChI=1S/C12H14N2O2/c1-8-11(15)14-10(12(16)13-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1 |
| InChI Key | CNXWPOWVDIUTPS-WPRPVWTQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H14N2O2 |
| Molecular Weight | 218.25 g/mol |
| Exact Mass | 218.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (3S,6S)-3-Benzyl-6-methylpiperazine-2,5-dione |
| 15180-22-0 |
| (2S,5S)-2-Benzyl-5-methylpiperazine-3,6-dione |
| CHEMBL4444214 |
| cyclo-(l-alanyl-l-phenylalanyl) |
| SCHEMBL25311053 |
| CHEBI:220036 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.6730 | 67.30% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6799 | 67.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7784 | 77.84% |
| BSEP inhibitior | - | 0.8311 | 83.11% |
| P-glycoprotein inhibitior | - | 0.9661 | 96.61% |
| P-glycoprotein substrate | - | 0.6922 | 69.22% |
| CYP3A4 substrate | - | 0.6139 | 61.39% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.7057 | 70.57% |
| CYP2C9 inhibition | - | 0.9464 | 94.64% |
| CYP2C19 inhibition | - | 0.7073 | 70.73% |
| CYP2D6 inhibition | - | 0.9611 | 96.11% |
| CYP1A2 inhibition | - | 0.9093 | 90.93% |
| CYP2C8 inhibition | - | 0.8360 | 83.60% |
| CYP inhibitory promiscuity | - | 0.8675 | 86.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7323 | 73.23% |
| Carcinogenicity (trinary) | Non-required | 0.7333 | 73.33% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9846 | 98.46% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5257 | 52.57% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5757 | 57.57% |
| Acute Oral Toxicity (c) | III | 0.7005 | 70.05% |
| Estrogen receptor binding | - | 0.7378 | 73.78% |
| Androgen receptor binding | - | 0.6665 | 66.65% |
| Thyroid receptor binding | - | 0.8580 | 85.80% |
| Glucocorticoid receptor binding | - | 0.6540 | 65.40% |
| Aromatase binding | + | 0.6302 | 63.02% |
| PPAR gamma | - | 0.8351 | 83.51% |
| Honey bee toxicity | - | 0.9600 | 96.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.8770 | 87.70% |
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 | 97.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.17% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.51% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13783108 |
| NPASS | NPC621 |
| LOTUS | LTS0180756 |
| wikiData | Q77568676 |