2-Amino-4-formamidooxybut-3-enoic acid
| Internal ID | 9134bca1-9782-45f3-95f3-e2e9a2b6668c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-4-formamidooxybut-3-enoic acid |
| SMILES (Canonical) | C(=CONC=O)C(C(=O)O)N |
| SMILES (Isomeric) | C(=CONC=O)C(C(=O)O)N |
| InChI | InChI=1S/C5H8N2O4/c6-4(5(9)10)1-2-11-7-3-8/h1-4H,6H2,(H,7,8)(H,9,10) |
| InChI Key | BICCALWGKRVQAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H8N2O4 |
| Molecular Weight | 160.13 g/mol |
| Exact Mass | 160.04840674 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -1.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6435 | 64.35% |
| Caco-2 | - | 0.7364 | 73.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6831 | 68.31% |
| OATP2B1 inhibitior | - | 0.8673 | 86.73% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | - | 0.9821 | 98.21% |
| P-glycoprotein substrate | - | 0.9577 | 95.77% |
| CYP3A4 substrate | - | 0.6434 | 64.34% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8109 | 81.09% |
| CYP3A4 inhibition | - | 0.9395 | 93.95% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.8980 | 89.80% |
| CYP2D6 inhibition | - | 0.9072 | 90.72% |
| CYP1A2 inhibition | - | 0.9286 | 92.86% |
| CYP2C8 inhibition | - | 0.9426 | 94.26% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5066 | 50.66% |
| Carcinogenicity (trinary) | Non-required | 0.5631 | 56.31% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.7830 | 78.30% |
| Skin irritation | - | 0.6163 | 61.63% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9011 | 90.11% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5165 | 51.65% |
| skin sensitisation | - | 0.8565 | 85.65% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5300 | 53.00% |
| Nephrotoxicity | - | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.5336 | 53.36% |
| Estrogen receptor binding | - | 0.8033 | 80.33% |
| Androgen receptor binding | - | 0.8848 | 88.48% |
| Thyroid receptor binding | - | 0.8561 | 85.61% |
| Glucocorticoid receptor binding | - | 0.8142 | 81.42% |
| Aromatase binding | - | 0.8415 | 84.15% |
| PPAR gamma | - | 0.8508 | 85.08% |
| Honey bee toxicity | - | 0.7446 | 74.46% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.3935 | 39.35% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.75% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.72% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.50% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.96% | 90.20% |
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 | 75102860 |
| LOTUS | LTS0048604 |
| wikiData | Q103816763 |