1,4-Diacetyl-2,5-dibenzylpiperazine 3,7"-oxide
| Internal ID | bc3b6bc6-6e32-4815-a890-556a333c84ec |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 1-[(1R,5S)-8-acetyl-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-phenyl-6-oxa-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone |
| SMILES (Canonical) | CC(=O)N1CC2C(OC(C1CC3=CC4=C(C(=C3)OC)OCO4)N2C(=O)C)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC(=O)N1C[C@@H]2C(O[C@@H](C1CC3=CC4=C(C(=C3)OC)OCO4)N2C(=O)C)C5=CC=CC=C5 |
| InChI | InChI=1S/C24H26N2O6/c1-14(27)25-12-19-22(17-7-5-4-6-8-17)32-24(26(19)15(2)28)18(25)9-16-10-20(29-3)23-21(11-16)30-13-31-23/h4-8,10-11,18-19,22,24H,9,12-13H2,1-3H3/t18?,19-,22?,24+/m1/s1 |
| InChI Key | LWBQQWFBVWVQDG-AKLSNBSISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26N2O6 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.17908655 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8422 | 84.22% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3868 | 38.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7932 | 79.32% |
| BSEP inhibitior | + | 0.9862 | 98.62% |
| P-glycoprotein inhibitior | + | 0.9365 | 93.65% |
| P-glycoprotein substrate | - | 0.5757 | 57.57% |
| CYP3A4 substrate | + | 0.6510 | 65.10% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8122 | 81.22% |
| CYP3A4 inhibition | + | 0.8990 | 89.90% |
| CYP2C9 inhibition | + | 0.6223 | 62.23% |
| CYP2C19 inhibition | + | 0.6021 | 60.21% |
| CYP2D6 inhibition | - | 0.8276 | 82.76% |
| CYP1A2 inhibition | - | 0.8938 | 89.38% |
| CYP2C8 inhibition | + | 0.4949 | 49.49% |
| CYP inhibitory promiscuity | + | 0.7445 | 74.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | - | 0.8104 | 81.04% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8456 | 84.56% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5036 | 50.36% |
| skin sensitisation | - | 0.8981 | 89.81% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6920 | 69.20% |
| Acute Oral Toxicity (c) | III | 0.7052 | 70.52% |
| Estrogen receptor binding | + | 0.6675 | 66.75% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | - | 0.5522 | 55.22% |
| Glucocorticoid receptor binding | + | 0.7708 | 77.08% |
| Aromatase binding | - | 0.6868 | 68.68% |
| PPAR gamma | + | 0.5748 | 57.48% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5104 | 51.04% |
| Fish aquatic toxicity | + | 0.9316 | 93.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.66% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.52% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.97% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.85% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.64% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.12% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.49% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.39% | 93.00% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 81.83% | 92.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.77% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.50% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.08% | 91.19% |
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 | 139585289 |
| LOTUS | LTS0264190 |
| wikiData | Q105158196 |