3-(1,3-Benzodioxol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
| Internal ID | f69d34e4-df62-47d1-88a9-f85e4b625ff0 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 3-(1,3-benzodioxol-5-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | CC(C)C1C(=O)NC(C(=O)N1)CC2=CC3=C(C=C2)OCO3 |
| SMILES (Isomeric) | CC(C)C1C(=O)NC(C(=O)N1)CC2=CC3=C(C=C2)OCO3 |
| InChI | InChI=1S/C15H18N2O4/c1-8(2)13-15(19)16-10(14(18)17-13)5-9-3-4-11-12(6-9)21-7-20-11/h3-4,6,8,10,13H,5,7H2,1-2H3,(H,16,19)(H,17,18) |
| InChI Key | HHAYWQJLLMPZCE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18N2O4 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.12665706 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.6228 | 62.28% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5681 | 56.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | - | 0.7903 | 79.03% |
| P-glycoprotein inhibitior | - | 0.8387 | 83.87% |
| P-glycoprotein substrate | - | 0.6605 | 66.05% |
| CYP3A4 substrate | - | 0.5703 | 57.03% |
| CYP2C9 substrate | - | 0.8235 | 82.35% |
| CYP2D6 substrate | - | 0.8335 | 83.35% |
| CYP3A4 inhibition | + | 0.6505 | 65.05% |
| CYP2C9 inhibition | - | 0.7125 | 71.25% |
| CYP2C19 inhibition | - | 0.6085 | 60.85% |
| CYP2D6 inhibition | - | 0.7980 | 79.80% |
| CYP1A2 inhibition | + | 0.6279 | 62.79% |
| CYP2C8 inhibition | - | 0.9419 | 94.19% |
| CYP inhibitory promiscuity | + | 0.5358 | 53.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6842 | 68.42% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9855 | 98.55% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4745 | 47.45% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8480 | 84.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7171 | 71.71% |
| Acute Oral Toxicity (c) | III | 0.7045 | 70.45% |
| Estrogen receptor binding | - | 0.7218 | 72.18% |
| Androgen receptor binding | + | 0.5631 | 56.31% |
| Thyroid receptor binding | - | 0.5438 | 54.38% |
| Glucocorticoid receptor binding | - | 0.6520 | 65.20% |
| Aromatase binding | - | 0.5486 | 54.86% |
| PPAR gamma | - | 0.6995 | 69.95% |
| Honey bee toxicity | - | 0.9039 | 90.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7339 | 73.39% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.92% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.28% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.95% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.32% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.31% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.07% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.01% | 90.08% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 87.68% | 99.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.44% | 98.57% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.03% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.86% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.01% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.76% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.45% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.51% | 95.89% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.34% | 92.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 80.31% | 96.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163061805 |
| LOTUS | LTS0070867 |
| wikiData | Q104167846 |