3-Heptylpyridine
| Internal ID | 053ce99c-8ac1-40e0-8fb1-28f82575429f |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 3-heptylpyridine |
| SMILES (Canonical) | CCCCCCCC1=CN=CC=C1 |
| SMILES (Isomeric) | CCCCCCCC1=CN=CC=C1 |
| InChI | InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3 |
| InChI Key | YQXWJSLWMQLIAC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H19N |
| Molecular Weight | 177.29 g/mol |
| Exact Mass | 177.151749610 g/mol |
| Topological Polar Surface Area (TPSA) | 12.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 103037-27-0 |
| Pyridine, 3-heptyl |
| 3-heptyl-pyridine |
| SCHEMBL918842 |
| DTXSID50336164 |
| YQXWJSLWMQLIAC-UHFFFAOYSA-N |
| SB53219 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.9806 | 98.06% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3986 | 39.86% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8552 | 85.52% |
| P-glycoprotein inhibitior | - | 0.9854 | 98.54% |
| P-glycoprotein substrate | - | 0.6998 | 69.98% |
| CYP3A4 substrate | - | 0.6552 | 65.52% |
| CYP2C9 substrate | - | 0.6057 | 60.57% |
| CYP2D6 substrate | - | 0.7086 | 70.86% |
| CYP3A4 inhibition | - | 0.8051 | 80.51% |
| CYP2C9 inhibition | - | 0.6548 | 65.48% |
| CYP2C19 inhibition | - | 0.6504 | 65.04% |
| CYP2D6 inhibition | - | 0.6994 | 69.94% |
| CYP1A2 inhibition | + | 0.6535 | 65.35% |
| CYP2C8 inhibition | + | 0.6636 | 66.36% |
| CYP inhibitory promiscuity | - | 0.5810 | 58.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5666 | 56.66% |
| Eye corrosion | + | 0.7864 | 78.64% |
| Eye irritation | + | 0.9313 | 93.13% |
| Skin irritation | + | 0.7692 | 76.92% |
| Skin corrosion | - | 0.7110 | 71.10% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7721 | 77.21% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5393 | 53.93% |
| skin sensitisation | + | 0.6816 | 68.16% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8252 | 82.52% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6674 | 66.74% |
| Acute Oral Toxicity (c) | III | 0.7168 | 71.68% |
| Estrogen receptor binding | - | 0.8530 | 85.30% |
| Androgen receptor binding | - | 0.8968 | 89.68% |
| Thyroid receptor binding | - | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | - | 0.7700 | 77.00% |
| Aromatase binding | - | 0.7517 | 75.17% |
| PPAR gamma | - | 0.7313 | 73.13% |
| Honey bee toxicity | - | 0.9835 | 98.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8058 | 80.58% |
| Fish aquatic toxicity | + | 0.8934 | 89.34% |
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 | 97.41% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.69% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.49% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.03% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.96% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.77% | 96.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.72% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.60% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.94% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.51% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.20% | 93.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.90% | 92.86% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.75% | 93.65% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.27% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.67% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.35% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.80% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 529406 |
| LOTUS | LTS0146282 |
| wikiData | Q82103077 |