N,N'-bis(2-methylpropyl)oxamide
| Internal ID | cbaa7a38-48c1-4de1-94fc-30d3b665a0a5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | N,N'-bis(2-methylpropyl)oxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H20N2O2/c1-7(2)5-11-9(13)10(14)12-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,13)(H,12,14) |
| InChI Key | QTYVPYQVJDDDQF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H20N2O2 |
| Molecular Weight | 200.28 g/mol |
| Exact Mass | 200.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N,N'-bis(2-methylpropyl)oxamide |
| Ethanediamide, N1,N2-bis(2-methylpropyl)- |
| NSC231664 |
| STK150336 |
| N,N'-diisobutyloxalamide |
| N,N'-diisobutylethanediamide |
| SCHEMBL6850946 |
| DTXSID90310781 |
| AKOS000344407 |
| NSC-231664 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8589 | 85.89% |
| Caco-2 | + | 0.7314 | 73.14% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5099 | 50.99% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9717 | 97.17% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9585 | 95.85% |
| P-glycoprotein inhibitior | - | 0.9445 | 94.45% |
| P-glycoprotein substrate | - | 0.9401 | 94.01% |
| CYP3A4 substrate | - | 0.7783 | 77.83% |
| CYP2C9 substrate | + | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.9346 | 93.46% |
| CYP2C9 inhibition | - | 0.9122 | 91.22% |
| CYP2C19 inhibition | - | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.8921 | 89.21% |
| CYP2C8 inhibition | - | 0.9985 | 99.85% |
| CYP inhibitory promiscuity | - | 0.9027 | 90.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6443 | 64.43% |
| Carcinogenicity (trinary) | Non-required | 0.6231 | 62.31% |
| Eye corrosion | - | 0.7673 | 76.73% |
| Eye irritation | + | 0.7981 | 79.81% |
| Skin irritation | - | 0.7035 | 70.35% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6443 | 64.43% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5641 | 56.41% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6318 | 63.18% |
| Acute Oral Toxicity (c) | III | 0.6853 | 68.53% |
| Estrogen receptor binding | - | 0.7386 | 73.86% |
| Androgen receptor binding | - | 0.8472 | 84.72% |
| Thyroid receptor binding | - | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | - | 0.8619 | 86.19% |
| Aromatase binding | - | 0.8404 | 84.04% |
| PPAR gamma | - | 0.8410 | 84.10% |
| Honey bee toxicity | - | 0.9807 | 98.07% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.8469 | 84.69% |
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 | 93.22% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.69% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.54% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.21% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.19% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.88% | 87.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.46% | 95.71% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.37% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 314340 |
| LOTUS | LTS0222130 |
| wikiData | Q82059932 |