N1-acetyl-N7-n-hexanoyl cadaverine
| Internal ID | 9b171179-ea72-46f1-aed6-56b1b0a5a44e |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | N-(5-acetamidopentyl)hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H26N2O2/c1-3-4-6-9-13(17)15-11-8-5-7-10-14-12(2)16/h3-11H2,1-2H3,(H,14,16)(H,15,17) |
| InChI Key | OSKSPFIGMVUPGV-UHFFFAOYSA-N |
| Popularity | 2 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 | 1.80 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| N1-acetyl-N7-n-hexanoyl cadaverine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9665 | 96.65% |
| Caco-2 | + | 0.7399 | 73.99% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5053 | 50.53% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9038 | 90.38% |
| P-glycoprotein inhibitior | - | 0.9424 | 94.24% |
| P-glycoprotein substrate | - | 0.5241 | 52.41% |
| CYP3A4 substrate | - | 0.6015 | 60.15% |
| CYP2C9 substrate | + | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.9050 | 90.50% |
| CYP2C9 inhibition | - | 0.9238 | 92.38% |
| CYP2C19 inhibition | - | 0.8864 | 88.64% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.7900 | 79.00% |
| CYP2C8 inhibition | - | 0.9602 | 96.02% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.7730 | 77.30% |
| Eye irritation | - | 0.5420 | 54.20% |
| Skin irritation | - | 0.8627 | 86.27% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4420 | 44.20% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.9371 | 93.71% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.8131 | 81.31% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6200 | 62.00% |
| Acute Oral Toxicity (c) | III | 0.7672 | 76.72% |
| Estrogen receptor binding | - | 0.8261 | 82.61% |
| Androgen receptor binding | - | 0.7903 | 79.03% |
| Thyroid receptor binding | + | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | - | 0.7846 | 78.46% |
| Aromatase binding | - | 0.7960 | 79.60% |
| PPAR gamma | - | 0.6886 | 68.86% |
| Honey bee toxicity | - | 0.9830 | 98.30% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8534 | 85.34% |
| Fish aquatic toxicity | - | 0.4715 | 47.15% |
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 | 97.52% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.39% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.00% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.32% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.83% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.24% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.82% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.06% | 93.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.86% | 92.86% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 88.03% | 95.93% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.75% | 96.67% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.49% | 91.81% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.30% | 86.67% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.96% | 98.03% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.56% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.98% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.38% | 97.79% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.07% | 89.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.03% | 94.33% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 82.67% | 98.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.31% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.17% | 98.59% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.45% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 134337318 |
| LOTUS | LTS0109126 |
| wikiData | Q104193698 |