N1-acetyl-N7-4''-methyl-pentoyl cadaverine
| Internal ID | 1d0b287d-c156-4210-885e-338507a32cef |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | N-(5-acetamidopentyl)-4-methylpentanamide |
| SMILES (Canonical) | CC(C)CCC(=O)NCCCCCNC(=O)C |
| SMILES (Isomeric) | CC(C)CCC(=O)NCCCCCNC(=O)C |
| InChI | InChI=1S/C13H26N2O2/c1-11(2)7-8-13(17)15-10-6-4-5-9-14-12(3)16/h11H,4-10H2,1-3H3,(H,14,16)(H,15,17) |
| InChI Key | NSFADCCUMXFUMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H26N2O2 |
| Molecular Weight | 242.36 g/mol |
| Exact Mass | 242.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| N-(5-acetamidopentyl)-4-methylpentanamide |
| RefChem:164309 |
| CHEBI:220702 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | + | 0.5743 | 57.43% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5373 | 53.73% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8241 | 82.41% |
| P-glycoprotein inhibitior | - | 0.8436 | 84.36% |
| P-glycoprotein substrate | + | 0.5054 | 50.54% |
| CYP3A4 substrate | - | 0.5470 | 54.70% |
| CYP2C9 substrate | + | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.9170 | 91.70% |
| CYP2C19 inhibition | - | 0.8458 | 84.58% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.9199 | 91.99% |
| CYP2C8 inhibition | - | 0.9931 | 99.31% |
| CYP inhibitory promiscuity | - | 0.9502 | 95.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6670 | 66.70% |
| Eye corrosion | - | 0.7633 | 76.33% |
| Eye irritation | - | 0.8507 | 85.07% |
| Skin irritation | - | 0.8351 | 83.51% |
| Skin corrosion | - | 0.8950 | 89.50% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6028 | 60.28% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.8734 | 87.34% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8327 | 83.27% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4847 | 48.47% |
| Acute Oral Toxicity (c) | III | 0.7690 | 76.90% |
| Estrogen receptor binding | - | 0.8582 | 85.82% |
| Androgen receptor binding | - | 0.8083 | 80.83% |
| Thyroid receptor binding | - | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | - | 0.8267 | 82.67% |
| Aromatase binding | - | 0.7936 | 79.36% |
| PPAR gamma | - | 0.7338 | 73.38% |
| Honey bee toxicity | - | 0.9504 | 95.04% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6176 | 61.76% |
| Fish aquatic toxicity | - | 0.5127 | 51.27% |
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 | 97.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.36% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.82% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.07% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.27% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.54% | 83.82% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 88.08% | 92.26% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.35% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.33% | 96.67% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.01% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.38% | 89.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.30% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.18% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.88% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.03% | 83.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.97% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591680 |
| LOTUS | LTS0043477 |
| wikiData | Q104179961 |