L-Aminobutyric Acid-d3
| Internal ID | 10e51ec2-ad08-4b08-9933-2cec88520285 |
| 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 | (2S)-2-amino-4,4,4-trideuteriobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/i1D3 |
| InChI Key | QWCKQJZIFLGMSD-SRQSVDBESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C4H9NO2 |
| Molecular Weight | 106.14 g/mol |
| Exact Mass | 106.082158768 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -0.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 929202-07-3 |
| DTXSID90474892 |
| RefChem:350593 |
| DTXCID70425706 |
| (2S)-2-amino-4,4,4-trideuteriobutanoic acid |
| H-Abu-OH-d3 |
| L-2-Amino-4,4,4-d3-butyric acid |
| SCHEMBL30210703 |
| HY-W010589S |
| MFCD09839884 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.9151 | 91.51% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6987 | 69.87% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9673 | 96.73% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9068 | 90.68% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9840 | 98.40% |
| CYP3A4 substrate | - | 0.7542 | 75.42% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.7981 | 79.81% |
| CYP3A4 inhibition | - | 0.9239 | 92.39% |
| CYP2C9 inhibition | - | 0.9516 | 95.16% |
| CYP2C19 inhibition | - | 0.9636 | 96.36% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | - | 0.9235 | 92.35% |
| CYP2C8 inhibition | - | 0.9763 | 97.63% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6522 | 65.22% |
| Eye corrosion | - | 0.9459 | 94.59% |
| Eye irritation | - | 0.7731 | 77.31% |
| Skin irritation | - | 0.6162 | 61.62% |
| Skin corrosion | + | 0.6527 | 65.27% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8974 | 89.74% |
| Micronuclear | + | 0.5274 | 52.74% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.9191 | 91.91% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7959 | 79.59% |
| Acute Oral Toxicity (c) | III | 0.7054 | 70.54% |
| Estrogen receptor binding | - | 0.8254 | 82.54% |
| Androgen receptor binding | - | 0.9015 | 90.15% |
| Thyroid receptor binding | - | 0.8664 | 86.64% |
| Glucocorticoid receptor binding | - | 0.8127 | 81.27% |
| Aromatase binding | - | 0.8327 | 83.27% |
| PPAR gamma | - | 0.6659 | 66.59% |
| Honey bee toxicity | - | 0.9443 | 94.43% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.8963 | 89.63% |
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 | 96.46% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.86% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.49% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.28% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.57% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.77% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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