N-methyl-13-pyridin-3-yltridecan-1-amine
| Internal ID | a925df2c-edf2-4c85-8094-d70151b09dee |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | N-methyl-13-pyridin-3-yltridecan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H34N2/c1-20-16-12-10-8-6-4-2-3-5-7-9-11-14-19-15-13-17-21-18-19/h13,15,17-18,20H,2-12,14,16H2,1H3 |
| InChI Key | QMXGDLZSXORIJO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H34N2 |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.272199093 g/mol |
| Topological Polar Surface Area (TPSA) | 24.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | + | 0.7817 | 78.17% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.8502 | 85.02% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5959 | 59.59% |
| P-glycoprotein inhibitior | - | 0.8623 | 86.23% |
| P-glycoprotein substrate | + | 0.5558 | 55.58% |
| CYP3A4 substrate | - | 0.5598 | 55.98% |
| CYP2C9 substrate | - | 0.7388 | 73.88% |
| CYP2D6 substrate | + | 0.5522 | 55.22% |
| CYP3A4 inhibition | - | 0.7877 | 78.77% |
| CYP2C9 inhibition | - | 0.9143 | 91.43% |
| CYP2C19 inhibition | - | 0.9121 | 91.21% |
| CYP2D6 inhibition | - | 0.8619 | 86.19% |
| CYP1A2 inhibition | - | 0.8305 | 83.05% |
| CYP2C8 inhibition | - | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | - | 0.9762 | 97.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7633 | 76.33% |
| Eye corrosion | - | 0.7607 | 76.07% |
| Eye irritation | - | 0.7297 | 72.97% |
| Skin irritation | + | 0.6827 | 68.27% |
| Skin corrosion | + | 0.8350 | 83.50% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9259 | 92.59% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.6557 | 65.57% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.6590 | 65.90% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7651 | 76.51% |
| Acute Oral Toxicity (c) | III | 0.6163 | 61.63% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | - | 0.8770 | 87.70% |
| Thyroid receptor binding | + | 0.7375 | 73.75% |
| Glucocorticoid receptor binding | - | 0.6544 | 65.44% |
| Aromatase binding | + | 0.5934 | 59.34% |
| PPAR gamma | + | 0.7428 | 74.28% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6203 | 62.03% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.03% | 98.59% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.69% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.67% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.99% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.90% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.47% | 89.34% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.89% | 85.30% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.77% | 96.25% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.04% | 93.81% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 81.32% | 91.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10108304 |
| LOTUS | LTS0106172 |
| wikiData | Q105224226 |