4-(4,6-Dimethylnonan-2-yl)-3-methyloxetan-2-one
| Internal ID | 384ff0af-06ee-452a-8ae0-14dfef0a66c2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Beta propiolactones |
| IUPAC Name | 4-(4,6-dimethylnonan-2-yl)-3-methyloxetan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O2/c1-6-7-10(2)8-11(3)9-12(4)14-13(5)15(16)17-14/h10-14H,6-9H2,1-5H3 |
| InChI Key | KIDGEYRDSOHPSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O2 |
| Molecular Weight | 240.38 g/mol |
| Exact Mass | 240.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.7170 | 71.70% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4388 | 43.88% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6348 | 63.48% |
| P-glycoprotein inhibitior | - | 0.8356 | 83.56% |
| P-glycoprotein substrate | - | 0.7594 | 75.94% |
| CYP3A4 substrate | - | 0.5927 | 59.27% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.8587 | 85.87% |
| CYP2C9 inhibition | - | 0.7946 | 79.46% |
| CYP2C19 inhibition | - | 0.6613 | 66.13% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.6301 | 63.01% |
| CYP2C8 inhibition | - | 0.9838 | 98.38% |
| CYP inhibitory promiscuity | - | 0.9347 | 93.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5351 | 53.51% |
| Eye corrosion | - | 0.7108 | 71.08% |
| Eye irritation | - | 0.7335 | 73.35% |
| Skin irritation | + | 0.5444 | 54.44% |
| Skin corrosion | - | 0.9023 | 90.23% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7038 | 70.38% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5931 | 59.31% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7732 | 77.32% |
| Acute Oral Toxicity (c) | III | 0.7119 | 71.19% |
| Estrogen receptor binding | - | 0.7046 | 70.46% |
| Androgen receptor binding | - | 0.6806 | 68.06% |
| Thyroid receptor binding | - | 0.5904 | 59.04% |
| Glucocorticoid receptor binding | - | 0.6388 | 63.88% |
| Aromatase binding | - | 0.7366 | 73.66% |
| PPAR gamma | - | 0.7254 | 72.54% |
| Honey bee toxicity | - | 0.9122 | 91.22% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 | 95.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.31% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.65% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.60% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.15% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.14% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.14% | 83.82% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.28% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.43% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.00% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.76% | 93.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.40% | 89.34% |
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| PubChem | 72969865 |
| LOTUS | LTS0199258 |
| wikiData | Q105141458 |