CID 6445873
| Internal ID | c064b340-afd0-4245-9e69-83ee7839fe22 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 5-[(E)-but-1-enyl]-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19N/c1-3-4-5-11-6-7-13-12(11)8-10(2)9-14-13/h4-5,10H,3,6-9H2,1-2H3/b5-4+ |
| InChI Key | NSNMNJUDJJAUJI-SNAWJCMRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H19N |
| Molecular Weight | 189.30 g/mol |
| Exact Mass | 189.151749610 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.9315 | 93.15% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.4528 | 45.28% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7873 | 78.73% |
| P-glycoprotein inhibitior | - | 0.9684 | 96.84% |
| P-glycoprotein substrate | - | 0.7500 | 75.00% |
| CYP3A4 substrate | - | 0.5392 | 53.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.8333 | 83.33% |
| CYP2C9 inhibition | - | 0.7499 | 74.99% |
| CYP2C19 inhibition | - | 0.7119 | 71.19% |
| CYP2D6 inhibition | - | 0.6869 | 68.69% |
| CYP1A2 inhibition | + | 0.6553 | 65.53% |
| CYP2C8 inhibition | - | 0.7807 | 78.07% |
| CYP inhibitory promiscuity | - | 0.5794 | 57.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.8499 | 84.99% |
| Eye irritation | - | 0.8033 | 80.33% |
| Skin irritation | - | 0.5869 | 58.69% |
| Skin corrosion | - | 0.5987 | 59.87% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3879 | 38.79% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.6028 | 60.28% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7849 | 78.49% |
| Acute Oral Toxicity (c) | III | 0.6548 | 65.48% |
| Estrogen receptor binding | - | 0.9537 | 95.37% |
| Androgen receptor binding | - | 0.7183 | 71.83% |
| Thyroid receptor binding | - | 0.6658 | 66.58% |
| Glucocorticoid receptor binding | - | 0.8315 | 83.15% |
| Aromatase binding | - | 0.9053 | 90.53% |
| PPAR gamma | - | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8408 | 84.08% |
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 | 91.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.92% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.75% | 92.68% |
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 | 6445873 |
| LOTUS | LTS0156362 |
| wikiData | Q104403235 |