(6Z)-3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione
| Internal ID | 8c6bccdd-76a6-41aa-a804-416e7313f93a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (6Z)-3-benzyl-3-methoxy-6-(2-methylpropylidene)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20N2O3/c1-11(2)9-13-14(19)18-16(21-3,15(20)17-13)10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,17,20)(H,18,19)/b13-9- |
| InChI Key | KGNQLIBQXKIUBX-LCYFTJDESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20N2O3 |
| Molecular Weight | 288.34 g/mol |
| Exact Mass | 288.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | + | 0.6752 | 67.52% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7496 | 74.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8818 | 88.18% |
| BSEP inhibitior | - | 0.4570 | 45.70% |
| P-glycoprotein inhibitior | - | 0.8651 | 86.51% |
| P-glycoprotein substrate | - | 0.7994 | 79.94% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.5900 | 59.00% |
| CYP2C9 inhibition | - | 0.8850 | 88.50% |
| CYP2C19 inhibition | - | 0.7933 | 79.33% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.8440 | 84.40% |
| CYP2C8 inhibition | - | 0.7758 | 77.58% |
| CYP inhibitory promiscuity | - | 0.7232 | 72.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9871 | 98.71% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4427 | 44.27% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5483 | 54.83% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6725 | 67.25% |
| Acute Oral Toxicity (c) | III | 0.6373 | 63.73% |
| Estrogen receptor binding | + | 0.6155 | 61.55% |
| Androgen receptor binding | + | 0.6117 | 61.17% |
| Thyroid receptor binding | - | 0.6233 | 62.33% |
| Glucocorticoid receptor binding | - | 0.8037 | 80.37% |
| Aromatase binding | + | 0.5393 | 53.93% |
| PPAR gamma | - | 0.6057 | 60.57% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5648 | 56.48% |
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 | 96.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.46% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.21% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.52% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.11% | 94.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.07% | 92.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.14% | 92.97% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.62% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14240521 |
| LOTUS | LTS0191555 |
| wikiData | Q104253162 |