(2R)-2-ammonio-3-methylbutanoate
| Internal ID | 5982203d-2b33-4bdd-a2d7-0260a36515cd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | (2R)-2-azaniumyl-3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 |
| InChI Key | KZSNJWFQEVHDMF-SCSAIBSYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C5H11NO2 |
| Molecular Weight | 117.15 g/mol |
| Exact Mass | 117.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -2.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| D-valine zwitterion |
| CHEBI:74338 |
| (2R)-2-azaniumyl-3-methyl-butanoate |
| A834630 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.8916 | 89.16% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5366 | 53.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9592 | 95.92% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| 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 | - | 0.9712 | 97.12% |
| CYP3A4 substrate | - | 0.7530 | 75.30% |
| CYP2C9 substrate | + | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9820 | 98.20% |
| CYP2C9 inhibition | - | 0.9566 | 95.66% |
| CYP2C19 inhibition | - | 0.9610 | 96.10% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.8647 | 86.47% |
| CYP2C8 inhibition | - | 0.9972 | 99.72% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5074 | 50.74% |
| Carcinogenicity (trinary) | Non-required | 0.7162 | 71.62% |
| Eye corrosion | + | 0.8405 | 84.05% |
| Eye irritation | + | 0.8492 | 84.92% |
| Skin irritation | + | 0.6240 | 62.40% |
| Skin corrosion | + | 0.7046 | 70.46% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8415 | 84.15% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.9833 | 98.33% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5459 | 54.59% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6482 | 64.82% |
| Acute Oral Toxicity (c) | III | 0.7221 | 72.21% |
| 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 | - | 0.9342 | 93.42% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.7122 | 71.22% |
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 | 91.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.71% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6971095 |
| NPASS | NPC132307 |
| ChEMBL | CHEMBL1232398 |