12-Pyridin-2-yldodeca-3,5,9-trien-1-amine
| Internal ID | 97e12ceb-4962-44ef-af22-cba9e09b0ee9 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 12-pyridin-2-yldodeca-3,5,9-trien-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24N2/c18-15-11-8-6-4-2-1-3-5-7-9-13-17-14-10-12-16-19-17/h2,4-8,10,12,14,16H,1,3,9,11,13,15,18H2 |
| InChI Key | XYEJBFZRAMHEDE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24N2 |
| Molecular Weight | 256.40 g/mol |
| Exact Mass | 256.193948774 g/mol |
| Topological Polar Surface Area (TPSA) | 38.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6134 | 61.34% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6146 | 61.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.4643 | 46.43% |
| P-glycoprotein inhibitior | - | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.8079 | 80.79% |
| CYP3A4 substrate | - | 0.6289 | 62.89% |
| CYP2C9 substrate | + | 0.6075 | 60.75% |
| CYP2D6 substrate | + | 0.4019 | 40.19% |
| CYP3A4 inhibition | - | 0.8069 | 80.69% |
| CYP2C9 inhibition | - | 0.7731 | 77.31% |
| CYP2C19 inhibition | - | 0.8593 | 85.93% |
| CYP2D6 inhibition | - | 0.6060 | 60.60% |
| CYP1A2 inhibition | + | 0.7209 | 72.09% |
| CYP2C8 inhibition | + | 0.6441 | 64.41% |
| CYP inhibitory promiscuity | - | 0.8286 | 82.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6917 | 69.17% |
| Eye corrosion | + | 0.9445 | 94.45% |
| Eye irritation | - | 0.8186 | 81.86% |
| Skin irritation | + | 0.7221 | 72.21% |
| Skin corrosion | + | 0.8722 | 87.22% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7814 | 78.14% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5944 | 59.44% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5077 | 50.77% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7960 | 79.60% |
| Acute Oral Toxicity (c) | III | 0.6108 | 61.08% |
| Estrogen receptor binding | + | 0.7417 | 74.17% |
| Androgen receptor binding | - | 0.7914 | 79.14% |
| Thyroid receptor binding | - | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | + | 0.6208 | 62.08% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | + | 0.5899 | 58.99% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.8526 | 85.26% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.04% | 96.09% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 90.00% | 88.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.98% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.27% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.08% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.38% | 89.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.21% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.69% | 93.10% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.27% | 96.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73811733 |
| LOTUS | LTS0233574 |
| wikiData | Q105344446 |