N-(2-methylpropyl)-2-methylbutenamide
| Internal ID | 517bc6a6-fc67-4cc8-92a3-860b0c519ba1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 2-methyl-N-(2-methylpropyl)but-2-enamide |
| SMILES (Canonical) | CC=C(C)C(=O)NCC(C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)NCC(C)C |
| InChI | InChI=1S/C9H17NO/c1-5-8(4)9(11)10-6-7(2)3/h5,7H,6H2,1-4H3,(H,10,11) |
| InChI Key | RPFDZLFZNNCJEC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H17NO |
| Molecular Weight | 155.24 g/mol |
| Exact Mass | 155.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2-methyl-N-(2-methylpropyl)but-2-enamide |
| RefChem:161795 |
| 2-Methyl-N-(2-methylpropyl)but-2-enimidate |
| CHEBI:189301 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.8029 | 80.29% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4552 | 45.52% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.7872 | 78.72% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7382 | 73.82% |
| P-glycoprotein inhibitior | - | 0.9745 | 97.45% |
| P-glycoprotein substrate | - | 0.8980 | 89.80% |
| CYP3A4 substrate | - | 0.7033 | 70.33% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.9028 | 90.28% |
| CYP3A4 inhibition | - | 0.9547 | 95.47% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | - | 0.8459 | 84.59% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.7524 | 75.24% |
| CYP2C8 inhibition | - | 0.9949 | 99.49% |
| CYP inhibitory promiscuity | - | 0.7376 | 73.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.4535 | 45.35% |
| Eye corrosion | + | 0.6583 | 65.83% |
| Eye irritation | + | 0.7469 | 74.69% |
| Skin irritation | - | 0.7176 | 71.76% |
| Skin corrosion | - | 0.7900 | 79.00% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6367 | 63.67% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7837 | 78.37% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6652 | 66.52% |
| Acute Oral Toxicity (c) | III | 0.5788 | 57.88% |
| Estrogen receptor binding | - | 0.9717 | 97.17% |
| Androgen receptor binding | - | 0.8554 | 85.54% |
| Thyroid receptor binding | - | 0.7642 | 76.42% |
| Glucocorticoid receptor binding | - | 0.9288 | 92.88% |
| Aromatase binding | - | 0.8821 | 88.21% |
| PPAR gamma | - | 0.9425 | 94.25% |
| Honey bee toxicity | - | 0.9495 | 94.95% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.5471 | 54.71% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.94% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.80% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.57% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.76% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.23% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.12% | 91.11% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.45% | 80.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.20% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.15% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.04% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.91% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.62% | 83.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
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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| PubChem | 76526197 |
| LOTUS | LTS0196194 |
| wikiData | Q77479405 |