N-methoxy-14-pyridin-3-yltetradec-11-yn-1-amine
| Internal ID | da931559-da6b-449c-9f54-899e87040b9f |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | N-methoxy-14-pyridin-3-yltetradec-11-yn-1-amine |
| SMILES (Canonical) | CONCCCCCCCCCCC#CCCC1=CN=CC=C1 |
| SMILES (Isomeric) | CONCCCCCCCCCCC#CCCC1=CN=CC=C1 |
| InChI | InChI=1S/C20H32N2O/c1-23-22-18-13-11-9-7-5-3-2-4-6-8-10-12-15-20-16-14-17-21-19-20/h14,16-17,19,22H,2-7,9,11-13,15,18H2,1H3 |
| InChI Key | FDHUMRCYITVQLO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32N2O |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.251463648 g/mol |
| Topological Polar Surface Area (TPSA) | 34.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.5963 | 59.63% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5171 | 51.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9330 | 93.30% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein inhibitior | - | 0.7024 | 70.24% |
| P-glycoprotein substrate | + | 0.5673 | 56.73% |
| CYP3A4 substrate | + | 0.5404 | 54.04% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.7179 | 71.79% |
| CYP3A4 inhibition | + | 0.5735 | 57.35% |
| CYP2C9 inhibition | - | 0.7070 | 70.70% |
| CYP2C19 inhibition | - | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.7218 | 72.18% |
| CYP1A2 inhibition | - | 0.5253 | 52.53% |
| CYP2C8 inhibition | + | 0.7456 | 74.56% |
| CYP inhibitory promiscuity | - | 0.8072 | 80.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9322 | 93.22% |
| Eye irritation | - | 0.8307 | 83.07% |
| Skin irritation | - | 0.5968 | 59.68% |
| Skin corrosion | - | 0.7555 | 75.55% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9248 | 92.48% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7774 | 77.74% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4791 | 47.91% |
| Acute Oral Toxicity (c) | III | 0.6360 | 63.60% |
| Estrogen receptor binding | + | 0.5730 | 57.30% |
| Androgen receptor binding | - | 0.7656 | 76.56% |
| Thyroid receptor binding | + | 0.7871 | 78.71% |
| Glucocorticoid receptor binding | - | 0.5580 | 55.80% |
| Aromatase binding | + | 0.6027 | 60.27% |
| PPAR gamma | + | 0.5392 | 53.92% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8287 | 82.87% |
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 | 96.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.37% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.02% | 85.30% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.95% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.42% | 95.93% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.29% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.21% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.15% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.50% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.03% | 97.79% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.64% | 96.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.30% | 95.50% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 82.25% | 87.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.08% | 90.24% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.68% | 80.96% |
| CHEMBL288 | Q08499 | Phosphodiesterase 4D | 80.17% | 97.50% |
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 | 15663825 |
| LOTUS | LTS0227165 |
| wikiData | Q104400674 |