1-(1,3-Benzodioxol-5-yl)-2-piperidin-1-ium-1-ylethanone chloride
| Internal ID | f79352f6-32b4-44a6-ac90-8ca9be8f9c2a |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-ylethanone chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17NO3.ClH/c16-12(9-15-6-2-1-3-7-15)11-4-5-13-14(8-11)18-10-17-13;/h4-5,8H,1-3,6-7,9-10H2;1H |
| InChI Key | GUAGHEHHFOGEPB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18ClNO3 |
| Molecular Weight | 283.75 g/mol |
| Exact Mass | 283.0975211 g/mol |
| Topological Polar Surface Area (TPSA) | 40.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | + | 0.8753 | 87.53% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6904 | 69.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6267 | 62.67% |
| P-glycoprotein inhibitior | - | 0.8784 | 87.84% |
| P-glycoprotein substrate | - | 0.9381 | 93.81% |
| CYP3A4 substrate | - | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.7319 | 73.19% |
| CYP3A4 inhibition | - | 0.6401 | 64.01% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.6708 | 67.08% |
| CYP2D6 inhibition | + | 0.5879 | 58.79% |
| CYP1A2 inhibition | + | 0.6797 | 67.97% |
| CYP2C8 inhibition | - | 0.8710 | 87.10% |
| CYP inhibitory promiscuity | + | 0.5451 | 54.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6111 | 61.11% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | + | 0.7821 | 78.21% |
| Skin irritation | - | 0.7274 | 72.74% |
| Skin corrosion | - | 0.8705 | 87.05% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7201 | 72.01% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8236 | 82.36% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5909 | 59.09% |
| Acute Oral Toxicity (c) | III | 0.6505 | 65.05% |
| Estrogen receptor binding | - | 0.5528 | 55.28% |
| Androgen receptor binding | + | 0.5756 | 57.56% |
| Thyroid receptor binding | - | 0.6439 | 64.39% |
| Glucocorticoid receptor binding | - | 0.7177 | 71.77% |
| Aromatase binding | + | 0.6489 | 64.89% |
| PPAR gamma | - | 0.5483 | 54.83% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7052 | 70.52% |
| Fish aquatic toxicity | - | 0.5558 | 55.58% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.22% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.88% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.10% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.71% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.72% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.53% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.01% | 92.62% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.44% | 87.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.16% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.03% | 90.24% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.02% | 92.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44655462 |
| NPASS | NPC470088 |
| ChEMBL | CHEMBL1712955 |