Hydron;1,2,3,6-tetrahydropyridine-4-carboxylic acid;chloride
| Internal ID | 113d6d38-0f48-4f92-927e-c83208d7b560 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines |
| IUPAC Name | hydron;1,2,3,6-tetrahydropyridine-4-carboxylic acid;chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h1,7H,2-4H2,(H,8,9);1H |
| InChI Key | SUWREQRNTXCCBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10ClNO2 |
| Molecular Weight | 163.60 g/mol |
| Exact Mass | 163.0400063 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | + | 0.5806 | 58.06% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5683 | 56.83% |
| OATP2B1 inhibitior | - | 0.8420 | 84.20% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | - | 0.9903 | 99.03% |
| P-glycoprotein substrate | - | 0.9738 | 97.38% |
| CYP3A4 substrate | - | 0.7667 | 76.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.9614 | 96.14% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8776 | 87.76% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | - | 0.9766 | 97.66% |
| CYP inhibitory promiscuity | - | 0.9893 | 98.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7799 | 77.99% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.8988 | 89.88% |
| Eye irritation | + | 0.9732 | 97.32% |
| Skin irritation | - | 0.5684 | 56.84% |
| Skin corrosion | - | 0.8638 | 86.38% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8069 | 80.69% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7826 | 78.26% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5363 | 53.63% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6471 | 64.71% |
| Acute Oral Toxicity (c) | III | 0.5316 | 53.16% |
| Estrogen receptor binding | - | 0.9763 | 97.63% |
| Androgen receptor binding | - | 0.8231 | 82.31% |
| Thyroid receptor binding | - | 0.9030 | 90.30% |
| Glucocorticoid receptor binding | - | 0.9095 | 90.95% |
| Aromatase binding | - | 0.8401 | 84.01% |
| PPAR gamma | - | 0.8013 | 80.13% |
| Honey bee toxicity | - | 0.9527 | 95.27% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.7322 | 73.22% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293237 | P54132 | Bloom syndrome protein |
3.2 nM 3.2 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL1293235 | P02545 | Prelamin-A/C |
6309.6 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.70% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.98% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.47% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 60209185 |
| NPASS | NPC98329 |
| ChEMBL | CHEMBL540303 |