2-Penta-1,3-dienylpiperidine
| Internal ID | 4def848f-8126-492a-9bb6-7ee9afcd651e |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | 2-penta-1,3-dienylpiperidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17N/c1-2-3-4-7-10-8-5-6-9-11-10/h2-4,7,10-11H,5-6,8-9H2,1H3 |
| InChI Key | NAOOUNZOTXOKLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17N |
| Molecular Weight | 151.25 g/mol |
| Exact Mass | 151.136099547 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.9103 | 91.03% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.7952 | 79.52% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein inhibitior | - | 0.9885 | 98.85% |
| P-glycoprotein substrate | - | 0.8937 | 89.37% |
| CYP3A4 substrate | - | 0.5921 | 59.21% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | + | 0.4198 | 41.98% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.9609 | 96.09% |
| CYP2C19 inhibition | - | 0.9595 | 95.95% |
| CYP2D6 inhibition | - | 0.5520 | 55.20% |
| CYP1A2 inhibition | + | 0.5686 | 56.86% |
| CYP2C8 inhibition | - | 0.9328 | 93.28% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7340 | 73.40% |
| Eye corrosion | + | 0.9758 | 97.58% |
| Eye irritation | + | 0.7428 | 74.28% |
| Skin irritation | + | 0.7701 | 77.01% |
| Skin corrosion | + | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4603 | 46.03% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7144 | 71.44% |
| Acute Oral Toxicity (c) | II | 0.4876 | 48.76% |
| Estrogen receptor binding | - | 0.9144 | 91.44% |
| Androgen receptor binding | - | 0.8160 | 81.60% |
| Thyroid receptor binding | - | 0.6660 | 66.60% |
| Glucocorticoid receptor binding | - | 0.7124 | 71.24% |
| Aromatase binding | - | 0.7665 | 76.65% |
| PPAR gamma | - | 0.7440 | 74.40% |
| Honey bee toxicity | - | 0.9145 | 91.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7630 | 76.30% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.18% | 95.58% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.64% | 92.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.38% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.94% | 99.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.22% | 92.88% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.72% | 99.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.36% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.13% | 93.04% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.09% | 93.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.22% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163058995 |
| LOTUS | LTS0086828 |
| wikiData | Q104172232 |