Aviglycine
| Internal ID | 36e009a0-3b71-420d-bcdd-c7720de67f03 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (E,2S)-2-amino-4-(2-aminoethoxy)but-3-enoic acid |
| SMILES (Canonical) | C(COC=CC(C(=O)O)N)N |
| SMILES (Isomeric) | C(CO/C=C/[C@@H](C(=O)O)N)N |
| InChI | InChI=1S/C6H12N2O3/c7-2-4-11-3-1-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+/t5-/m0/s1 |
| InChI Key | USGUVNUTPWXWBA-JRIXXDKMSA-N |
| Popularity | 322 references in papers |
| Molecular Formula | C6H12N2O3 |
| Molecular Weight | 160.17 g/mol |
| Exact Mass | 160.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 98.60 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -1.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 49669-74-1 |
| Aminoethoxyvinylglycine |
| (E,2S)-2-amino-4-(2-aminoethoxy)but-3-enoic acid |
| OW5H814Y1I |
| L-trans-2-Amino-4-(2-aminoethoxy)-3-butenoic acid |
| L-2-Amino-4-(2'-aminoethoxy)-trans-3-butenoic acid |
| NSC-234613 |
| RO-4468 |
| 3-Butenoic acid, 2-amino-4-(2-aminoethoxy)-, (2S,3E)- |
| DTXSID7043875 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9344 | 93.44% |
| Caco-2 | - | 0.5743 | 57.43% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5997 | 59.97% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein substrate | - | 0.9502 | 95.02% |
| CYP3A4 substrate | - | 0.6851 | 68.51% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8115 | 81.15% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.9313 | 93.13% |
| CYP2C19 inhibition | - | 0.9345 | 93.45% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.7540 | 75.40% |
| CYP2C8 inhibition | - | 0.9376 | 93.76% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.6634 | 66.34% |
| Eye irritation | - | 0.8273 | 82.73% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.7495 | 74.95% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8811 | 88.11% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8832 | 88.32% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | III | 0.6122 | 61.22% |
| Estrogen receptor binding | - | 0.8563 | 85.63% |
| Androgen receptor binding | - | 0.8635 | 86.35% |
| Thyroid receptor binding | - | 0.8319 | 83.19% |
| Glucocorticoid receptor binding | - | 0.5511 | 55.11% |
| Aromatase binding | - | 0.8763 | 87.63% |
| PPAR gamma | - | 0.8052 | 80.52% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9693 | 96.93% |
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 | 93.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.30% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.55% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.55% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.31% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.81% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.37% | 89.34% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.38% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.21% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.06% | 94.33% |
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 | 6436272 |
| LOTUS | LTS0256417 |
| wikiData | Q27074449 |