2-acetamido-4-methyl-N-(3-methyl-1-oxobutan-2-yl)pentanamide
| Internal ID | 80a0b806-73a5-4e85-9236-400128ac8450 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | 2-acetamido-4-methyl-N-(3-methyl-1-oxobutan-2-yl)pentanamide |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(C=O)C(C)C)NC(=O)C |
| SMILES (Isomeric) | CC(C)CC(C(=O)NC(C=O)C(C)C)NC(=O)C |
| InChI | InChI=1S/C13H24N2O3/c1-8(2)6-11(14-10(5)17)13(18)15-12(7-16)9(3)4/h7-9,11-12H,6H2,1-5H3,(H,14,17)(H,15,18) |
| InChI Key | FCSVBIFJBYWEQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H24N2O3 |
| Molecular Weight | 256.34 g/mol |
| Exact Mass | 256.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 75.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.6882 | 68.82% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5452 | 54.52% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8878 | 88.78% |
| P-glycoprotein inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein substrate | + | 0.6704 | 67.04% |
| CYP3A4 substrate | - | 0.5504 | 55.04% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.9347 | 93.47% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.9412 | 94.12% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6823 | 68.23% |
| Eye corrosion | - | 0.8634 | 86.34% |
| Eye irritation | - | 0.9892 | 98.92% |
| Skin irritation | - | 0.7888 | 78.88% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4252 | 42.52% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9086 | 90.86% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8135 | 81.35% |
| Acute Oral Toxicity (c) | III | 0.6015 | 60.15% |
| Estrogen receptor binding | - | 0.6933 | 69.33% |
| Androgen receptor binding | - | 0.8050 | 80.50% |
| Thyroid receptor binding | - | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | - | 0.7336 | 73.36% |
| Aromatase binding | - | 0.6519 | 65.19% |
| PPAR gamma | - | 0.7985 | 79.85% |
| Honey bee toxicity | - | 0.9175 | 91.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.5840 | 58.40% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.16% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.75% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.05% | 93.56% |
| CHEMBL1801 | P00747 | Plasminogen | 92.84% | 92.44% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.22% | 96.85% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.91% | 83.10% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.87% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 85.51% | 96.85% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.25% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.68% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.58% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.06% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.41% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.60% | 94.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.08% | 98.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.16% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.52% | 98.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.08% | 95.71% |
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 | 85100367 |
| LOTUS | LTS0017755 |
| wikiData | Q103818891 |