(2S)-2-amino-3-methylbutanoate;hydron
| Internal ID | 4bfbf59f-4b84-47a5-b234-0473d8640f39 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | (2S)-2-amino-3-methylbutanoate;hydron |
| SMILES (Canonical) | [H+].CC(C)C(C(=O)[O-])N |
| SMILES (Isomeric) | [H+].CC(C)[C@@H](C(=O)[O-])N |
| InChI | InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 |
| InChI Key | KZSNJWFQEVHDMF-BYPYZUCNSA-N |
| Popularity | 225 references in papers |
| Molecular Formula | C5H11NO2 |
| Molecular Weight | 117.15 g/mol |
| Exact Mass | 117.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 66.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.8916 | 89.16% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.7571 | 75.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9709 | 97.09% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9364 | 93.64% |
| P-glycoprotein inhibitior | - | 0.9857 | 98.57% |
| P-glycoprotein substrate | - | 0.9738 | 97.38% |
| CYP3A4 substrate | - | 0.7584 | 75.84% |
| CYP2C9 substrate | + | 0.6110 | 61.10% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.9692 | 96.92% |
| CYP2C9 inhibition | - | 0.9575 | 95.75% |
| CYP2C19 inhibition | - | 0.9618 | 96.18% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | - | 0.9959 | 99.59% |
| CYP inhibitory promiscuity | - | 0.9848 | 98.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5174 | 51.74% |
| Carcinogenicity (trinary) | Non-required | 0.6627 | 66.27% |
| Eye corrosion | + | 0.5770 | 57.70% |
| Eye irritation | + | 0.8492 | 84.92% |
| Skin irritation | + | 0.5129 | 51.29% |
| Skin corrosion | + | 0.5704 | 57.04% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8415 | 84.15% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9778 | 97.78% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5014 | 50.14% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5438 | 54.38% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | - | 0.9292 | 92.92% |
| Androgen receptor binding | - | 0.8880 | 88.80% |
| Thyroid receptor binding | - | 0.8801 | 88.01% |
| Glucocorticoid receptor binding | - | 0.8731 | 87.31% |
| Aromatase binding | - | 0.9063 | 90.63% |
| PPAR gamma | - | 0.9067 | 90.67% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.7998 | 79.98% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.29% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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