N-methoxy-N-methyl-15-(1-methyl-2H-pyridin-5-yl)pentadecan-1-amine
| Internal ID | 456b039b-7473-4d5b-b330-674157446887 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines |
| IUPAC Name | N-methoxy-N-methyl-15-(1-methyl-2H-pyridin-5-yl)pentadecan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H44N2O/c1-24-20-17-19-23(22-24)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-25(2)26-3/h17,19,22H,4-16,18,20-21H2,1-3H3 |
| InChI Key | COFVDVMMPQHFAB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H44N2O |
| Molecular Weight | 364.60 g/mol |
| Exact Mass | 364.345364031 g/mol |
| Topological Polar Surface Area (TPSA) | 15.70 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8805 | 88.05% |
| Caco-2 | + | 0.6125 | 61.25% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4023 | 40.23% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9358 | 93.58% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein inhibitior | - | 0.6980 | 69.80% |
| P-glycoprotein substrate | + | 0.5555 | 55.55% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| CYP2C9 substrate | - | 0.5733 | 57.33% |
| CYP2D6 substrate | + | 0.4633 | 46.33% |
| CYP3A4 inhibition | - | 0.7481 | 74.81% |
| CYP2C9 inhibition | - | 0.8007 | 80.07% |
| CYP2C19 inhibition | - | 0.6700 | 67.00% |
| CYP2D6 inhibition | - | 0.7197 | 71.97% |
| CYP1A2 inhibition | - | 0.7677 | 76.77% |
| CYP2C8 inhibition | - | 0.9609 | 96.09% |
| CYP inhibitory promiscuity | - | 0.9391 | 93.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5041 | 50.41% |
| Eye corrosion | - | 0.9132 | 91.32% |
| Eye irritation | - | 0.8171 | 81.71% |
| Skin irritation | - | 0.6193 | 61.93% |
| Skin corrosion | - | 0.7328 | 73.28% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7347 | 73.47% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8123 | 81.23% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.6911 | 69.11% |
| Estrogen receptor binding | + | 0.5578 | 55.78% |
| Androgen receptor binding | - | 0.6617 | 66.17% |
| Thyroid receptor binding | + | 0.5682 | 56.82% |
| Glucocorticoid receptor binding | - | 0.6711 | 67.11% |
| Aromatase binding | - | 0.5418 | 54.18% |
| PPAR gamma | - | 0.5200 | 52.00% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5427 | 54.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.08% | 87.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.77% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.57% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.39% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.79% | 93.99% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.71% | 96.25% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.23% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163103702 |
| LOTUS | LTS0248530 |
| wikiData | Q104966889 |