(R)-2-Methylbutanamide
| Internal ID | 49bc8b2c-e338-441a-828b-c93dc1a5723a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | (2R)-2-methylbutanamide |
| SMILES (Canonical) | CCC(C)C(=O)N |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)N |
| InChI | InChI=1S/C5H11NO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)/t4-/m1/s1 |
| InChI Key | XUXJHBAJZQREDB-SCSAIBSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H11NO |
| Molecular Weight | 101.15 g/mol |
| Exact Mass | 101.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 389122-94-5 |
| (2R)-2-Methylbutanamide |
| SCHEMBL8505514 |
| AKOS016843352 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.5940 | 59.40% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.6072 | 60.72% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8886 | 88.86% |
| P-glycoprotein inhibitior | - | 0.9893 | 98.93% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.8075 | 80.75% |
| CYP2C9 substrate | + | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.9694 | 96.94% |
| CYP2C9 inhibition | - | 0.8509 | 85.09% |
| CYP2C19 inhibition | - | 0.9614 | 96.14% |
| CYP2D6 inhibition | - | 0.8963 | 89.63% |
| CYP1A2 inhibition | - | 0.9003 | 90.03% |
| CYP2C8 inhibition | - | 0.9960 | 99.60% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.4912 | 49.12% |
| Eye corrosion | + | 0.7627 | 76.27% |
| Eye irritation | + | 0.9875 | 98.75% |
| Skin irritation | - | 0.7056 | 70.56% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8193 | 81.93% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8978 | 89.78% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.6008 | 60.08% |
| Estrogen receptor binding | - | 0.9268 | 92.68% |
| Androgen receptor binding | - | 0.8569 | 85.69% |
| Thyroid receptor binding | - | 0.8806 | 88.06% |
| Glucocorticoid receptor binding | - | 0.9289 | 92.89% |
| Aromatase binding | - | 0.8657 | 86.57% |
| PPAR gamma | - | 0.8836 | 88.36% |
| Honey bee toxicity | - | 0.9832 | 98.32% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | - | 0.7995 | 79.95% |
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 | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.49% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.83% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.59% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.10% | 87.45% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.01% | 97.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.81% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 41097729 |
| LOTUS | LTS0014265 |
| wikiData | Q105342690 |