N-formyl-L-aspartic acid
| Internal ID | 6fbfe415-68fa-4293-8493-a103c976819e |
| 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 | (2S)-2-formamidobutanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1 |
| InChI Key | MQUUQXIFCBBFDP-VKHMYHEASA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C5H7NO5 |
| Molecular Weight | 161.11 g/mol |
| Exact Mass | 161.03242232 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 19427-28-2 |
| (S)-2-Formamidosuccinic acid |
| N-Formyl-L-aspartate |
| (2S)-2-formamidobutanedioic acid |
| formyl-L-aspartic acid |
| (2S)-2-(formylamino)butanedioic acid |
| N-Alpha-Formyl-L-aspartic acid |
| N-Formylaspartate |
| EINECS 243-047-4 |
| N-formyl L-aspartic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4932 | 49.32% |
| Caco-2 | - | 0.9203 | 92.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6553 | 65.53% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein inhibitior | - | 0.9883 | 98.83% |
| P-glycoprotein substrate | - | 0.9751 | 97.51% |
| CYP3A4 substrate | - | 0.7319 | 73.19% |
| CYP2C9 substrate | + | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9776 | 97.76% |
| CYP2C9 inhibition | - | 0.9695 | 96.95% |
| CYP2C19 inhibition | - | 0.9812 | 98.12% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.9538 | 95.38% |
| CYP2C8 inhibition | - | 0.9844 | 98.44% |
| CYP inhibitory promiscuity | - | 0.9957 | 99.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7525 | 75.25% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | + | 0.6095 | 60.95% |
| Skin irritation | - | 0.8363 | 83.63% |
| Skin corrosion | - | 0.9809 | 98.09% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8631 | 86.31% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9612 | 96.12% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5833 | 58.33% |
| Acute Oral Toxicity (c) | III | 0.5788 | 57.88% |
| Estrogen receptor binding | - | 0.9277 | 92.77% |
| Androgen receptor binding | - | 0.8474 | 84.74% |
| Thyroid receptor binding | - | 0.8970 | 89.70% |
| Glucocorticoid receptor binding | - | 0.8100 | 81.00% |
| Aromatase binding | - | 0.8473 | 84.73% |
| PPAR gamma | - | 0.8588 | 85.88% |
| Honey bee toxicity | - | 0.9056 | 90.56% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.8681 | 86.81% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.22% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.00% | 97.06% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.25% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.04% | 96.09% |
| CHEMBL4801 | P29466 | Caspase-1 | 86.68% | 96.85% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.08% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL2334 | P42574 | Caspase-3 | 83.31% | 98.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.25% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 88052 |
| LOTUS | LTS0225888 |
| wikiData | Q27104613 |