2-Azaniumyl-4-hydroxy-4-oxobutanoate
| Internal ID | 5baa6380-9ef1-4d68-bd51-dcde49d22ae8 |
| 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 | 2-azaniumyl-4-hydroxy-4-oxobutanoate |
| SMILES (Canonical) | C(C(C(=O)[O-])[NH3+])C(=O)O |
| SMILES (Isomeric) | C(C(C(=O)[O-])[NH3+])C(=O)O |
| InChI | InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) |
| InChI Key | CKLJMWTZIZZHCS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H7NO4 |
| Molecular Weight | 133.10 g/mol |
| Exact Mass | 133.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -3.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5576 | 55.76% |
| Caco-2 | - | 0.9637 | 96.37% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4979 | 49.79% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9506 | 95.06% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9697 | 96.97% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.9813 | 98.13% |
| CYP3A4 substrate | - | 0.7568 | 75.68% |
| CYP2C9 substrate | - | 0.6049 | 60.49% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.9794 | 97.94% |
| CYP2C9 inhibition | - | 0.9550 | 95.50% |
| CYP2C19 inhibition | - | 0.9649 | 96.49% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.9462 | 94.62% |
| CYP2C8 inhibition | - | 0.9867 | 98.67% |
| CYP inhibitory promiscuity | - | 0.9951 | 99.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7615 | 76.15% |
| Eye corrosion | - | 0.9350 | 93.50% |
| Eye irritation | + | 0.6352 | 63.52% |
| Skin irritation | - | 0.7480 | 74.80% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8461 | 84.61% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9650 | 96.50% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5974 | 59.74% |
| Acute Oral Toxicity (c) | III | 0.7004 | 70.04% |
| 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 | - | 0.9259 | 92.59% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9038 | 90.38% |
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 | 90.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.40% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.91% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.01% | 90.17% |
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