(2Z)-2-aminobut-2-enoic acid
| Internal ID | 2d4bba2e-2a98-4c06-b925-87f0fd9b5f1f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | (Z)-2-aminobut-2-enoic acid |
| SMILES (Canonical) | CC=C(C(=O)O)N |
| SMILES (Isomeric) | C/C=C(/C(=O)O)\N |
| InChI | InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- |
| InChI Key | PAWSVPVNIXFKOS-IHWYPQMZSA-N |
| Popularity | 60 references in papers |
| Molecular Formula | C4H7NO2 |
| Molecular Weight | 101.10 g/mol |
| Exact Mass | 101.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| anhydrothreonine |
| (2Z)-2-aminobut-2-enoic acid |
| alpha,beta-Dehydroaminobutyric acid |
| (Z)-dehydrobutyrine |
| 2-ammoniobut-2-enoate |
| 71018-10-5 |
| (Z)-2-aminobutenoic acid |
| (Z)2,3-didehydrobutyrine |
| 2-aminobut-2-enoate |
| (2Z)-dehydrobutyrine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5709 | 57.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9545 | 95.45% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9900 | 99.00% |
| CYP3A4 substrate | - | 0.7914 | 79.14% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.9097 | 90.97% |
| CYP2C9 inhibition | - | 0.8947 | 89.47% |
| CYP2C19 inhibition | - | 0.9470 | 94.70% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.8929 | 89.29% |
| CYP2C8 inhibition | - | 0.9934 | 99.34% |
| CYP inhibitory promiscuity | - | 0.9637 | 96.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5274 | 52.74% |
| Carcinogenicity (trinary) | Non-required | 0.6065 | 60.65% |
| Eye corrosion | - | 0.9348 | 93.48% |
| Eye irritation | + | 0.9823 | 98.23% |
| Skin irritation | - | 0.6482 | 64.82% |
| Skin corrosion | - | 0.6725 | 67.25% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8710 | 87.10% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9239 | 92.39% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5386 | 53.86% |
| Acute Oral Toxicity (c) | III | 0.7397 | 73.97% |
| Estrogen receptor binding | - | 0.9243 | 92.43% |
| Androgen receptor binding | - | 0.8962 | 89.62% |
| Thyroid receptor binding | - | 0.9065 | 90.65% |
| Glucocorticoid receptor binding | - | 0.9352 | 93.52% |
| Aromatase binding | - | 0.8846 | 88.46% |
| PPAR gamma | - | 0.9062 | 90.62% |
| Honey bee toxicity | - | 0.9802 | 98.02% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.6984 | 69.84% |
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 | 83.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.90% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6449989 |
| LOTUS | LTS0159967 |
| wikiData | Q27094626 |