N-Isobutylacetamide
| Internal ID | 248e4668-06fa-4394-ab27-e15890adb5b1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(2-methylpropyl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8) |
| InChI Key | VDQMVRFHUYAKJL-UHFFFAOYSA-N |
| Popularity | 23 references in papers |
| Molecular Formula | C6H13NO |
| Molecular Weight | 115.17 g/mol |
| Exact Mass | 115.099714038 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 1540-94-9 |
| N-(2-Methyl-2-propyl)ethanamide |
| 03RBP530AC |
| NSC-156655 |
| DTXSID90165516 |
| RefChem:1091847 |
| DTXCID9088007 |
| N-(2-Methylpropyl)acetamide |
| N-Acetyl-2-methyl-1-propaneamine |
| Acetamide, N-isobutyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5669 | 56.69% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5906 | 59.06% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9614 | 96.14% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | - | 0.9698 | 96.98% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | - | 0.7513 | 75.13% |
| CYP2C9 substrate | + | 0.5782 | 57.82% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9889 | 98.89% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.7863 | 78.63% |
| CYP2C8 inhibition | - | 0.9982 | 99.82% |
| CYP inhibitory promiscuity | - | 0.9326 | 93.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5961 | 59.61% |
| Eye corrosion | + | 0.9023 | 90.23% |
| Eye irritation | + | 0.9494 | 94.94% |
| Skin irritation | - | 0.6115 | 61.15% |
| Skin corrosion | - | 0.7771 | 77.71% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7706 | 77.06% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8593 | 85.93% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5071 | 50.71% |
| Acute Oral Toxicity (c) | III | 0.5518 | 55.18% |
| Estrogen receptor binding | - | 0.9686 | 96.86% |
| Androgen receptor binding | - | 0.9085 | 90.85% |
| Thyroid receptor binding | - | 0.8646 | 86.46% |
| Glucocorticoid receptor binding | - | 0.9700 | 97.00% |
| Aromatase binding | - | 0.8774 | 87.74% |
| PPAR gamma | - | 0.9493 | 94.93% |
| Honey bee toxicity | - | 0.9653 | 96.53% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | - | 0.7367 | 73.67% |
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 | 94.26% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.05% | 83.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.19% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.08% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.94% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.00% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.13% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.04% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.68% | 98.59% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.51% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.18% | 94.45% |
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 | 137071 |
| LOTUS | LTS0191823 |
| wikiData | Q27247578 |