N-methoxy-2-methyl-13-pyridin-3-yltridecan-1-amine
| Internal ID | caa5d093-5979-4543-b518-f039ceb02115 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | N-methoxy-2-methyl-13-pyridin-3-yltridecan-1-amine |
| SMILES (Canonical) | CC(CCCCCCCCCCCC1=CN=CC=C1)CNOC |
| SMILES (Isomeric) | CC(CCCCCCCCCCCC1=CN=CC=C1)CNOC |
| InChI | InChI=1S/C20H36N2O/c1-19(17-22-23-2)13-10-8-6-4-3-5-7-9-11-14-20-15-12-16-21-18-20/h12,15-16,18-19,22H,3-11,13-14,17H2,1-2H3 |
| InChI Key | XPJLYXNWPRWFLU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H36N2O |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.282763776 g/mol |
| Topological Polar Surface Area (TPSA) | 34.20 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9701 | 97.01% |
| Caco-2 | + | 0.7494 | 74.94% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5403 | 54.03% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6750 | 67.50% |
| P-glycoprotein inhibitior | - | 0.6413 | 64.13% |
| P-glycoprotein substrate | + | 0.6164 | 61.64% |
| CYP3A4 substrate | + | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7273 | 72.73% |
| CYP3A4 inhibition | - | 0.5615 | 56.15% |
| CYP2C9 inhibition | - | 0.6915 | 69.15% |
| CYP2C19 inhibition | - | 0.6205 | 62.05% |
| CYP2D6 inhibition | - | 0.7095 | 70.95% |
| CYP1A2 inhibition | - | 0.6216 | 62.16% |
| CYP2C8 inhibition | - | 0.5693 | 56.93% |
| CYP inhibitory promiscuity | - | 0.8608 | 86.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9327 | 93.27% |
| Eye irritation | - | 0.8346 | 83.46% |
| Skin irritation | - | 0.6559 | 65.59% |
| Skin corrosion | - | 0.7978 | 79.78% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9645 | 96.45% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7494 | 74.94% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6719 | 67.19% |
| Acute Oral Toxicity (c) | III | 0.6611 | 66.11% |
| Estrogen receptor binding | + | 0.6254 | 62.54% |
| Androgen receptor binding | - | 0.8820 | 88.20% |
| Thyroid receptor binding | + | 0.7762 | 77.62% |
| Glucocorticoid receptor binding | - | 0.7031 | 70.31% |
| Aromatase binding | + | 0.5571 | 55.71% |
| PPAR gamma | + | 0.6342 | 63.42% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5848 | 58.48% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.19% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.28% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.15% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.71% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.62% | 89.34% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.61% | 95.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.64% | 87.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.57% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.53% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.80% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.60% | 99.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.70% | 93.81% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.65% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.58% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.40% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.32% | 94.00% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.95% | 95.42% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.08% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.56% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21775698 |
| LOTUS | LTS0259459 |
| wikiData | Q105338471 |