Heptanamide, 4-ethyl-5-methyl-
| Internal ID | ac8256af-68a6-4d22-8471-423d0364ff4a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | 4-ethyl-5-methylheptanamide |
| SMILES (Canonical) | CCC(C)C(CC)CCC(=O)N |
| SMILES (Isomeric) | CCC(C)C(CC)CCC(=O)N |
| InChI | InChI=1S/C10H21NO/c1-4-8(3)9(5-2)6-7-10(11)12/h8-9H,4-7H2,1-3H3,(H2,11,12) |
| InChI Key | JSWXHXFLMOHNGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H21NO |
| Molecular Weight | 171.28 g/mol |
| Exact Mass | 171.162314293 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 4-Ethyl-5-methylheptanamide # |
| JSWXHXFLMOHNGR-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8844 | 88.44% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5770 | 57.70% |
| OATP2B1 inhibitior | - | 0.8447 | 84.47% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8971 | 89.71% |
| P-glycoprotein inhibitior | - | 0.9772 | 97.72% |
| P-glycoprotein substrate | - | 0.8823 | 88.23% |
| CYP3A4 substrate | - | 0.7031 | 70.31% |
| CYP2C9 substrate | + | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.9355 | 93.55% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.6437 | 64.37% |
| CYP2C8 inhibition | - | 0.9951 | 99.51% |
| CYP inhibitory promiscuity | - | 0.8657 | 86.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6771 | 67.71% |
| Eye corrosion | + | 0.5588 | 55.88% |
| Eye irritation | + | 0.7868 | 78.68% |
| Skin irritation | - | 0.5751 | 57.51% |
| Skin corrosion | - | 0.7250 | 72.50% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7387 | 73.87% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9262 | 92.62% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5210 | 52.10% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.8511 | 85.11% |
| Estrogen receptor binding | - | 0.8635 | 86.35% |
| Androgen receptor binding | - | 0.8120 | 81.20% |
| Thyroid receptor binding | - | 0.8135 | 81.35% |
| Glucocorticoid receptor binding | - | 0.8460 | 84.60% |
| Aromatase binding | - | 0.8783 | 87.83% |
| PPAR gamma | - | 0.8659 | 86.59% |
| Honey bee toxicity | - | 0.9581 | 95.81% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.4793 | 47.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.07% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.22% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.40% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.86% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.47% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.42% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.22% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.88% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.07% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.94% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.87% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.47% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 547893 |
| LOTUS | LTS0246993 |
| wikiData | Q105134629 |