N-Isobutylformamide
| Internal ID | ca042fdb-052f-44a1-baa0-5a461a926eba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides |
| IUPAC Name | N-(2-methylpropyl)formamide |
| SMILES (Canonical) | CC(C)CNC=O |
| SMILES (Isomeric) | CC(C)CNC=O |
| InChI | InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7) |
| InChI Key | XCTTVNSXEHWZBI-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C5H11NO |
| Molecular Weight | 101.15 g/mol |
| Exact Mass | 101.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Formamide, N-isobutyl- |
| N-Isobutyl-formamide |
| 6281-96-5 |
| Formamide, N-(2-methylpropyl)- |
| N-(2-methylpropyl)formamide |
| CHEMBL299094 |
| NSC-5940 |
| NSC5940 |
| UQH86RX4EL |
| SCHEMBL26236 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6702 | 67.02% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9394 | 93.94% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | - | 0.9830 | 98.30% |
| P-glycoprotein substrate | - | 0.9236 | 92.36% |
| CYP3A4 substrate | - | 0.7520 | 75.20% |
| CYP2C9 substrate | + | 0.5782 | 57.82% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9845 | 98.45% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.9354 | 93.54% |
| CYP2D6 inhibition | - | 0.9569 | 95.69% |
| CYP1A2 inhibition | - | 0.8440 | 84.40% |
| CYP2C8 inhibition | - | 0.9954 | 99.54% |
| CYP inhibitory promiscuity | - | 0.9084 | 90.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6404 | 64.04% |
| Eye corrosion | + | 0.9939 | 99.39% |
| Eye irritation | + | 0.9512 | 95.12% |
| Skin irritation | + | 0.5875 | 58.75% |
| Skin corrosion | - | 0.5368 | 53.68% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7626 | 76.26% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7892 | 78.92% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5435 | 54.35% |
| Acute Oral Toxicity (c) | III | 0.5509 | 55.09% |
| Estrogen receptor binding | - | 0.9688 | 96.88% |
| Androgen receptor binding | - | 0.9380 | 93.80% |
| Thyroid receptor binding | - | 0.8374 | 83.74% |
| Glucocorticoid receptor binding | - | 0.9368 | 93.68% |
| Aromatase binding | - | 0.8695 | 86.95% |
| PPAR gamma | - | 0.9406 | 94.06% |
| Honey bee toxicity | - | 0.8740 | 87.40% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8153 | 81.53% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.76% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.12% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.46% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.91% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.93% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.97% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.49% | 95.93% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.33% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 221387 |
| LOTUS | LTS0052163 |
| wikiData | Q105249332 |