N-(3-hydroxyundecan-2-yl)acetamide
| Internal ID | 9307ad67-b204-4b55-8dff-9b8c29e39cd6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(3-hydroxyundecan-2-yl)acetamide |
| SMILES (Canonical) | CCCCCCCCC(C(C)NC(=O)C)O |
| SMILES (Isomeric) | CCCCCCCCC(C(C)NC(=O)C)O |
| InChI | InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-13(16)11(2)14-12(3)15/h11,13,16H,4-10H2,1-3H3,(H,14,15) |
| InChI Key | ALYVSRVEIXQWJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H27NO2 |
| Molecular Weight | 229.36 g/mol |
| Exact Mass | 229.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.5855 | 58.55% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6872 | 68.72% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8046 | 80.46% |
| P-glycoprotein inhibitior | - | 0.9227 | 92.27% |
| P-glycoprotein substrate | - | 0.6578 | 65.78% |
| CYP3A4 substrate | - | 0.5813 | 58.13% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.7268 | 72.68% |
| CYP2C9 inhibition | - | 0.7856 | 78.56% |
| CYP2C19 inhibition | - | 0.8132 | 81.32% |
| CYP2D6 inhibition | - | 0.8403 | 84.03% |
| CYP1A2 inhibition | + | 0.6082 | 60.82% |
| CYP2C8 inhibition | - | 0.9879 | 98.79% |
| CYP inhibitory promiscuity | - | 0.7300 | 73.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | - | 0.9233 | 92.33% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | - | 0.8430 | 84.30% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7102 | 71.02% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5266 | 52.66% |
| skin sensitisation | - | 0.9245 | 92.45% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5624 | 56.24% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8114 | 81.14% |
| Acute Oral Toxicity (c) | III | 0.8239 | 82.39% |
| Estrogen receptor binding | - | 0.7351 | 73.51% |
| Androgen receptor binding | - | 0.8690 | 86.90% |
| Thyroid receptor binding | - | 0.5786 | 57.86% |
| Glucocorticoid receptor binding | - | 0.7120 | 71.20% |
| Aromatase binding | - | 0.7019 | 70.19% |
| PPAR gamma | - | 0.7073 | 70.73% |
| Honey bee toxicity | - | 0.9874 | 98.74% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5523 | 55.23% |
| Fish aquatic toxicity | - | 0.4781 | 47.81% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.37% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.43% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.11% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.42% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.28% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.03% | 96.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.63% | 87.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.36% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.62% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 86.21% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.99% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.30% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.10% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.41% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.39% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.83% | 92.08% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.65% | 92.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.26% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.92% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.83% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.62% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.41% | 85.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.17% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.15% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163035977 |
| LOTUS | LTS0043236 |
| wikiData | Q104914451 |