14-Pyridin-3-yltetradec-11-en-1-amine
| Internal ID | f214aea4-240f-4ed1-bbcb-e35fbb7f9740 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 14-pyridin-3-yltetradec-11-en-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32N2/c20-16-12-10-8-6-4-2-1-3-5-7-9-11-14-19-15-13-17-21-18-19/h7,9,13,15,17-18H,1-6,8,10-12,14,16,20H2 |
| InChI Key | OGVSBHTVDNDHKI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H32N2 |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.256549029 g/mol |
| Topological Polar Surface Area (TPSA) | 38.90 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.6019 | 60.19% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6627 | 66.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6148 | 61.48% |
| P-glycoprotein inhibitior | - | 0.8156 | 81.56% |
| P-glycoprotein substrate | - | 0.8108 | 81.08% |
| CYP3A4 substrate | - | 0.6392 | 63.92% |
| CYP2C9 substrate | + | 0.6200 | 62.00% |
| CYP2D6 substrate | + | 0.4299 | 42.99% |
| CYP3A4 inhibition | - | 0.6593 | 65.93% |
| CYP2C9 inhibition | - | 0.7799 | 77.99% |
| CYP2C19 inhibition | - | 0.8478 | 84.78% |
| CYP2D6 inhibition | - | 0.5455 | 54.55% |
| CYP1A2 inhibition | + | 0.6013 | 60.13% |
| CYP2C8 inhibition | + | 0.6156 | 61.56% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | + | 0.8484 | 84.84% |
| Eye irritation | - | 0.5089 | 50.89% |
| Skin irritation | + | 0.7305 | 73.05% |
| Skin corrosion | + | 0.8924 | 89.24% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9658 | 96.58% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.6420 | 64.20% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.5735 | 57.35% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8813 | 88.13% |
| Acute Oral Toxicity (c) | III | 0.7092 | 70.92% |
| Estrogen receptor binding | + | 0.7182 | 71.82% |
| Androgen receptor binding | - | 0.8226 | 82.26% |
| Thyroid receptor binding | + | 0.7117 | 71.17% |
| Glucocorticoid receptor binding | - | 0.5879 | 58.79% |
| Aromatase binding | - | 0.5386 | 53.86% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.9284 | 92.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7560 | 75.60% |
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 |
|---|---|---|---|---|
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 96.23% | 91.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.03% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.10% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.03% | 91.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.83% | 96.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.25% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.04% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.78% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.10% | 85.30% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 86.24% | 88.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.75% | 92.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.60% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.40% | 93.81% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.10% | 92.51% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.01% | 93.04% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.29% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 85073977 |
| LOTUS | LTS0186640 |
| wikiData | Q105191893 |