2-Amino-3-ethoxy-3-methylbutanoic acid
| Internal ID | c38d617a-770f-408f-8a89-3ea194218b1c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | 2-amino-3-ethoxy-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H15NO3/c1-4-11-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10) |
| InChI Key | SFJSXUQVWFEYDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H15NO3 |
| Molecular Weight | 161.20 g/mol |
| Exact Mass | 161.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | - | 0.7996 | 79.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5813 | 58.13% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9526 | 95.26% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | - | 0.9688 | 96.88% |
| P-glycoprotein substrate | - | 0.9785 | 97.85% |
| CYP3A4 substrate | - | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | - | 0.8563 | 85.63% |
| CYP2C9 inhibition | - | 0.8627 | 86.27% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.8549 | 85.49% |
| CYP1A2 inhibition | - | 0.6871 | 68.71% |
| CYP2C8 inhibition | - | 0.9810 | 98.10% |
| CYP inhibitory promiscuity | - | 0.7962 | 79.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6449 | 64.49% |
| Carcinogenicity (trinary) | Non-required | 0.5659 | 56.59% |
| Eye corrosion | - | 0.9427 | 94.27% |
| Eye irritation | + | 0.6799 | 67.99% |
| Skin irritation | - | 0.6891 | 68.91% |
| Skin corrosion | - | 0.8759 | 87.59% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7482 | 74.82% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5914 | 59.14% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6843 | 68.43% |
| Acute Oral Toxicity (c) | III | 0.6112 | 61.12% |
| Estrogen receptor binding | - | 0.6842 | 68.42% |
| Androgen receptor binding | - | 0.8034 | 80.34% |
| Thyroid receptor binding | - | 0.8409 | 84.09% |
| Glucocorticoid receptor binding | - | 0.7718 | 77.18% |
| Aromatase binding | - | 0.8281 | 82.81% |
| PPAR gamma | - | 0.8238 | 82.38% |
| Honey bee toxicity | - | 0.9036 | 90.36% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.5689 | 56.89% |
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 | 96.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.07% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.46% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.30% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.48% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.86% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.86% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.00% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.95% | 93.56% |
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 | 75163392 |
| LOTUS | LTS0252919 |
| wikiData | Q105251801 |