5-(3'-Carboxypropyl)-2-pyridinecarboxylic acid
| Internal ID | 1ee1ddf4-18e3-4344-8591-777a4de22ffd |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkyl-2-carboxypyrimidines |
| IUPAC Name | 5-(3-carboxypropyl)pyridine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO4/c12-9(13)3-1-2-7-4-5-8(10(14)15)11-6-7/h4-6H,1-3H2,(H,12,13)(H,14,15) |
| InChI Key | SWDPVNOXXCGNOS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO4 |
| Molecular Weight | 209.20 g/mol |
| Exact Mass | 209.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 87.50 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 5-(3'-Carboxypropyl)-2-pyridinecarboxylic acid |
| 61361-30-6 |
| DTXSID10210274 |
| 5-(3-CARBOXYPROPYL)PYRIDINE-2-CARBOXYLIC ACID |
| RefChem:101640 |
| DTXCID10132765 |
| 3-Pyridinebutanoic acid, 6-carboxy- |
| SCHEMBL29391993 |
| DB-316857 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7709 | 77.09% |
| Caco-2 | + | 0.5528 | 55.28% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8532 | 85.32% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9451 | 94.51% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9332 | 93.32% |
| CYP3A4 substrate | - | 0.6534 | 65.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.9729 | 97.29% |
| CYP2C9 inhibition | - | 0.9651 | 96.51% |
| CYP2C19 inhibition | - | 0.9753 | 97.53% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.9639 | 96.39% |
| CYP2C8 inhibition | - | 0.5697 | 56.97% |
| CYP inhibitory promiscuity | - | 0.9938 | 99.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7264 | 72.64% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | + | 0.7222 | 72.22% |
| Skin irritation | - | 0.5675 | 56.75% |
| Skin corrosion | - | 0.6807 | 68.07% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7929 | 79.29% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9233 | 92.33% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8443 | 84.43% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | - | 0.7113 | 71.13% |
| Androgen receptor binding | - | 0.9434 | 94.34% |
| Thyroid receptor binding | - | 0.8408 | 84.08% |
| Glucocorticoid receptor binding | + | 0.8124 | 81.24% |
| Aromatase binding | - | 0.5839 | 58.39% |
| PPAR gamma | - | 0.5064 | 50.64% |
| Honey bee toxicity | - | 0.9273 | 92.73% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9127 | 91.27% |
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 | 93.46% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.24% | 99.17% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 88.05% | 95.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.47% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.04% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.89% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.08% | 95.50% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.02% | 92.51% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.34% | 96.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.93% | 96.00% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.62% | 90.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6454169 |
| LOTUS | LTS0196127 |
| wikiData | Q83084921 |