13-Pyridin-3-yltridecan-1-amine
| Internal ID | 5ba9bd58-2763-4aa0-be91-a111da7b3374 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 13-pyridin-3-yltridecan-1-amine |
| SMILES (Canonical) | C1=CC(=CN=C1)CCCCCCCCCCCCCN |
| SMILES (Isomeric) | C1=CC(=CN=C1)CCCCCCCCCCCCCN |
| InChI | InChI=1S/C18H32N2/c19-15-11-9-7-5-3-1-2-4-6-8-10-13-18-14-12-16-20-17-18/h12,14,16-17H,1-11,13,15,19H2 |
| InChI Key | FWWOXZZGLJCQAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32N2 |
| Molecular Weight | 276.50 g/mol |
| Exact Mass | 276.256549029 g/mol |
| Topological Polar Surface Area (TPSA) | 38.90 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.5562 | 55.62% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9628 | 96.28% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5068 | 50.68% |
| P-glycoprotein inhibitior | - | 0.8853 | 88.53% |
| P-glycoprotein substrate | - | 0.7784 | 77.84% |
| CYP3A4 substrate | - | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 0.7388 | 73.88% |
| CYP2D6 substrate | + | 0.5109 | 51.09% |
| CYP3A4 inhibition | - | 0.6752 | 67.52% |
| CYP2C9 inhibition | - | 0.8206 | 82.06% |
| CYP2C19 inhibition | - | 0.8670 | 86.70% |
| CYP2D6 inhibition | - | 0.5615 | 56.15% |
| CYP1A2 inhibition | + | 0.6037 | 60.37% |
| CYP2C8 inhibition | + | 0.5756 | 57.56% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7006 | 70.06% |
| Eye corrosion | + | 0.9237 | 92.37% |
| Eye irritation | - | 0.5551 | 55.51% |
| Skin irritation | + | 0.7821 | 78.21% |
| Skin corrosion | + | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9427 | 94.27% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.6814 | 68.14% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.5847 | 58.47% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7651 | 76.51% |
| Acute Oral Toxicity (c) | III | 0.6826 | 68.26% |
| Estrogen receptor binding | + | 0.6784 | 67.84% |
| Androgen receptor binding | - | 0.8759 | 87.59% |
| Thyroid receptor binding | + | 0.6621 | 66.21% |
| Glucocorticoid receptor binding | - | 0.6154 | 61.54% |
| Aromatase binding | - | 0.6370 | 63.70% |
| PPAR gamma | + | 0.6740 | 67.40% |
| Honey bee toxicity | - | 0.9348 | 93.48% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8893 | 88.93% |
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 | 95.78% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.45% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.40% | 96.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.58% | 87.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.98% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.53% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.13% | 91.11% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.94% | 93.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.37% | 94.73% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 83.29% | 95.55% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.24% | 95.93% |
| CHEMBL1075145 | P55072 | Transitional endoplasmic reticulum ATPase | 81.68% | 98.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.12% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9970700 |
| LOTUS | LTS0242625 |
| wikiData | Q105003665 |