4-Trifluoroacetoxyhexadecane
| Internal ID | dac4a438-6322-4563-841f-ec601ffdc3d6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acid derivatives |
| IUPAC Name | hexadecan-4-yl 2,2,2-trifluoroacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3 |
| InChI Key | ZYAQMDZRTPTNTI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H33F3O2 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.24326478 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| 1-Propyltridecyl trifluoroacetate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.7718 | 77.18% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6865 | 68.65% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9358 | 93.58% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7794 | 77.94% |
| P-glycoprotein inhibitior | - | 0.6129 | 61.29% |
| P-glycoprotein substrate | - | 0.8436 | 84.36% |
| CYP3A4 substrate | - | 0.5423 | 54.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8039 | 80.39% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.8764 | 87.64% |
| CYP2C19 inhibition | - | 0.8423 | 84.23% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | + | 0.7235 | 72.35% |
| CYP2C8 inhibition | - | 0.7550 | 75.50% |
| CYP inhibitory promiscuity | - | 0.8699 | 86.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5414 | 54.14% |
| Carcinogenicity (trinary) | Non-required | 0.6804 | 68.04% |
| Eye corrosion | + | 0.8565 | 85.65% |
| Eye irritation | - | 0.5357 | 53.57% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7201 | 72.01% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6233 | 62.33% |
| skin sensitisation | + | 0.6440 | 64.40% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.6621 | 66.21% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7254 | 72.54% |
| Acute Oral Toxicity (c) | III | 0.7409 | 74.09% |
| Estrogen receptor binding | - | 0.5903 | 59.03% |
| Androgen receptor binding | - | 0.8701 | 87.01% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | - | 0.7248 | 72.48% |
| Aromatase binding | - | 0.6177 | 61.77% |
| PPAR gamma | - | 0.5250 | 52.50% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7404 | 74.04% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.53% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.52% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.42% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.80% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.12% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.76% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.92% | 91.81% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.48% | 95.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.40% | 92.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.10% | 96.61% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.72% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.85% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.14% | 98.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.14% | 98.03% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.90% | 82.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.08% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.38% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.36% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 543571 |
| LOTUS | LTS0141862 |
| wikiData | Q105385961 |