(2S)-2,3-dihydropyridine-2,6-dicarboxylic acid
| Internal ID | daac958b-684f-4314-99ad-2c97de6b810e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2S)-2,3-dihydropyridine-2,6-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1 |
| InChI Key | UWOCFOFVIBZJGH-YFKPBYRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H7NO4 |
| Molecular Weight | 169.13 g/mol |
| Exact Mass | 169.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (S)-2,3-dihydrodipicolinic acid |
| (2S)-2,3-dihydropyridine-2,6-dicarboxylic acid |
| 2,3-dihydrodipicolinate |
| (S)-2,3-dihydropyridine-2,6-dicarboxylate |
| L-2,3-Dihydrodipicolinate |
| SCHEMBL346875 |
| CHEBI:18042 |
| C03340 |
| Q27102787 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9125 | 91.25% |
| Caco-2 | - | 0.8038 | 80.38% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7692 | 76.92% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9611 | 96.11% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9550 | 95.50% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9714 | 97.14% |
| CYP3A4 substrate | - | 0.6960 | 69.60% |
| CYP2C9 substrate | + | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.9517 | 95.17% |
| CYP2C9 inhibition | - | 0.9597 | 95.97% |
| CYP2C19 inhibition | - | 0.9512 | 95.12% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.9238 | 92.38% |
| CYP2C8 inhibition | - | 0.9692 | 96.92% |
| CYP inhibitory promiscuity | - | 0.9965 | 99.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7967 | 79.67% |
| Carcinogenicity (trinary) | Non-required | 0.7095 | 70.95% |
| Eye corrosion | - | 0.9371 | 93.71% |
| Eye irritation | + | 0.9550 | 95.50% |
| Skin irritation | + | 0.6028 | 60.28% |
| Skin corrosion | - | 0.7587 | 75.87% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8730 | 87.30% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | III | 0.4944 | 49.44% |
| Estrogen receptor binding | - | 0.9378 | 93.78% |
| Androgen receptor binding | - | 0.8090 | 80.90% |
| Thyroid receptor binding | - | 0.8959 | 89.59% |
| Glucocorticoid receptor binding | - | 0.8510 | 85.10% |
| Aromatase binding | - | 0.9126 | 91.26% |
| PPAR gamma | - | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.9709 | 97.09% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.6971 | 69.71% |
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 | 84.06% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 439982 |
| LOTUS | LTS0204530 |
| wikiData | Q27102787 |