1-[2-Benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
| Internal ID | c865a615-355f-45a3-813e-af89928a7224 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 1-[2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26N2O4/c1-15(25)24-13-18(23-12-19(24)9-16-6-4-3-5-7-16)8-17-10-20(26-2)22-21(11-17)27-14-28-22/h3-7,10-11,18-19,23H,8-9,12-14H2,1-2H3 |
| InChI Key | AZQJCMKZNJKNSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 60.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[2-Benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/1-2-benzyl-5-7-methoxy-13-benzodioxol-5-ylmethylpiperazin-1-ylethanone.jpg "2D Structure of 1-[2-Benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9312 | 93.12% |
| Caco-2 | + | 0.6675 | 66.75% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5260 | 52.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.8026 | 80.26% |
| P-glycoprotein substrate | + | 0.5446 | 54.46% |
| CYP3A4 substrate | + | 0.6324 | 63.24% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.6785 | 67.85% |
| CYP3A4 inhibition | + | 0.8876 | 88.76% |
| CYP2C9 inhibition | - | 0.6608 | 66.08% |
| CYP2C19 inhibition | + | 0.5098 | 50.98% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4748 | 47.48% |
| CYP inhibitory promiscuity | + | 0.7735 | 77.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9906 | 99.06% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9300 | 93.00% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5411 | 54.11% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6205 | 62.05% |
| Acute Oral Toxicity (c) | III | 0.6292 | 62.92% |
| Estrogen receptor binding | + | 0.6682 | 66.82% |
| Androgen receptor binding | + | 0.6230 | 62.30% |
| Thyroid receptor binding | - | 0.5115 | 51.15% |
| Glucocorticoid receptor binding | + | 0.7565 | 75.65% |
| Aromatase binding | + | 0.5219 | 52.19% |
| PPAR gamma | - | 0.5170 | 51.70% |
| Honey bee toxicity | - | 0.8028 | 80.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5004 | 50.04% |
| Fish aquatic toxicity | + | 0.8435 | 84.35% |
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 | 99.16% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.81% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.54% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.17% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.91% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.98% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.74% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.52% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.67% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.00% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.52% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.51% | 93.99% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.92% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.49% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.87% | 93.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.71% | 98.89% |
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| PubChem | 162978354 |
| LOTUS | LTS0035224 |
| wikiData | Q103816589 |