N-tridecylacetamide
| Internal ID | 457776a8-aae0-4fd2-9535-d2b6fd137ae3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-tridecylacetamide |
| SMILES (Canonical) | CCCCCCCCCCCCCNC(=O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCNC(=O)C |
| InChI | InChI=1S/C15H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-15(2)17/h3-14H2,1-2H3,(H,16,17) |
| InChI Key | GMXKHKFLSPARRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H31NO |
| Molecular Weight | 241.41 g/mol |
| Exact Mass | 241.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| N-tridecyl-acetamide |
| SCHEMBL8204779 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.7545 | 75.45% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6037 | 60.37% |
| P-glycoprotein inhibitior | - | 0.9147 | 91.47% |
| P-glycoprotein substrate | - | 0.5723 | 57.23% |
| CYP3A4 substrate | - | 0.6681 | 66.81% |
| CYP2C9 substrate | + | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.9719 | 97.19% |
| CYP2C9 inhibition | - | 0.8064 | 80.64% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | - | 0.6189 | 61.89% |
| CYP2C8 inhibition | - | 0.9873 | 98.73% |
| CYP inhibitory promiscuity | - | 0.8304 | 83.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.7054 | 70.54% |
| Eye corrosion | + | 0.5478 | 54.78% |
| Eye irritation | + | 0.8645 | 86.45% |
| Skin irritation | - | 0.8126 | 81.26% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5377 | 53.77% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5710 | 57.10% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.6195 | 61.95% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5559 | 55.59% |
| Acute Oral Toxicity (c) | III | 0.7940 | 79.40% |
| Estrogen receptor binding | - | 0.8375 | 83.75% |
| Androgen receptor binding | - | 0.7239 | 72.39% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.9277 | 92.77% |
| Aromatase binding | - | 0.7478 | 74.78% |
| PPAR gamma | - | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.9940 | 99.40% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7932 | 79.32% |
| Fish aquatic toxicity | + | 0.7062 | 70.62% |
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 | 96.39% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.50% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.97% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.43% | 99.17% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 88.42% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.42% | 98.59% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.99% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.04% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.02% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.52% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.16% | 97.21% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.35% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.51% | 94.73% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 80.05% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20224450 |
| LOTUS | LTS0091759 |
| wikiData | Q105107059 |