potassium hydrogen DL-aspartate
| Internal ID | 7f051f1d-36d2-464d-8260-7d8d688967aa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives |
| IUPAC Name | potassium 3-amino-4-hydroxy-4-oxobutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H7NO4.K/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/p-1 |
| InChI Key | TXXVQZSTAVIHFD-UHFFFAOYSA-M |
| Popularity | 7 references in papers |
| Molecular Formula | C4H6KNO4 |
| Molecular Weight | 171.19 g/mol |
| Exact Mass | 170.99338916 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -5.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Potassium hydrogen DL-aspartate |
| UNII-5UW00M8KR0 |
| EINECS 213-088-2 |
| 5UW00M8KR0 |
| RefChem:175495 |
| 213-088-2 |
| Potassium 3-amino-3-carboxypropanoate |
| potassium;3-amino-4-hydroxy-4-oxobutanoate |
| Potassium DL-aspartate |
| SCHEMBL1302712 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7254 | 72.54% |
| Caco-2 | - | 0.9637 | 96.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5227 | 52.27% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9567 | 95.67% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9697 | 96.97% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.9880 | 98.80% |
| CYP3A4 substrate | - | 0.7864 | 78.64% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.9519 | 95.19% |
| CYP2C9 inhibition | - | 0.9394 | 93.94% |
| CYP2C19 inhibition | - | 0.9437 | 94.37% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.9318 | 93.18% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 1.0000 | 100.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6647 | 66.47% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | + | 0.6352 | 63.52% |
| Skin irritation | - | 0.8326 | 83.26% |
| Skin corrosion | - | 0.8983 | 89.83% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8461 | 84.61% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9288 | 92.88% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.6198 | 61.98% |
| Estrogen receptor binding | - | 0.9382 | 93.82% |
| Androgen receptor binding | - | 0.8532 | 85.32% |
| Thyroid receptor binding | - | 0.9198 | 91.98% |
| Glucocorticoid receptor binding | - | 0.8359 | 83.59% |
| Aromatase binding | - | 0.9160 | 91.60% |
| PPAR gamma | - | 0.8249 | 82.49% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.8775 | 87.75% |
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 | 94.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.63% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.29% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.97% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.98% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.69% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.73% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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