(4-Hexadecyl-2-methyl-5-oxooxolan-3-yl) acetate
| Internal ID | bb558039-f89a-47a0-9e07-1059c670dac8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (4-hexadecyl-2-methyl-5-oxooxolan-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(27-20(3)24)19(2)26-23(21)25/h19,21-22H,4-18H2,1-3H3 |
| InChI Key | HWIGHJORRZMKNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H42O4 |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.5593 | 55.93% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6763 | 67.63% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6113 | 61.13% |
| P-glycoprotein inhibitior | - | 0.4534 | 45.34% |
| P-glycoprotein substrate | - | 0.8071 | 80.71% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.7910 | 79.10% |
| CYP2C9 inhibition | - | 0.7736 | 77.36% |
| CYP2C19 inhibition | - | 0.5064 | 50.64% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.6121 | 61.21% |
| CYP2C8 inhibition | - | 0.9086 | 90.86% |
| CYP inhibitory promiscuity | - | 0.8503 | 85.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | - | 0.9233 | 92.33% |
| Eye irritation | + | 0.6133 | 61.33% |
| Skin irritation | - | 0.6243 | 62.43% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5508 | 55.08% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6855 | 68.55% |
| Acute Oral Toxicity (c) | III | 0.7160 | 71.60% |
| Estrogen receptor binding | - | 0.5598 | 55.98% |
| Androgen receptor binding | + | 0.5948 | 59.48% |
| Thyroid receptor binding | - | 0.6417 | 64.17% |
| Glucocorticoid receptor binding | - | 0.6461 | 64.61% |
| Aromatase binding | - | 0.7868 | 78.68% |
| PPAR gamma | - | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.9454 | 94.54% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7946 | 79.46% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.98% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.23% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.17% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.98% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.38% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.20% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.16% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.99% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
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| PubChem | 14188592 |
| LOTUS | LTS0231107 |
| wikiData | Q105034663 |