(2R)-2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one
| Internal ID | 0b3c3758-865e-4e40-8ea6-f4db3ad9a9b5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2R)-2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 |
| InChI Key | ICSVRXLISHBJRU-MRVPVSSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O3 |
| Molecular Weight | 184.23 g/mol |
| Exact Mass | 184.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | + | 0.8034 | 80.34% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6668 | 66.68% |
| OATP2B1 inhibitior | - | 0.8441 | 84.41% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9576 | 95.76% |
| P-glycoprotein inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | - | 0.5502 | 55.02% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.9078 | 90.78% |
| CYP3A4 inhibition | - | 0.9165 | 91.65% |
| CYP2C9 inhibition | - | 0.7243 | 72.43% |
| CYP2C19 inhibition | - | 0.7190 | 71.90% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | - | 0.6527 | 65.27% |
| CYP2C8 inhibition | - | 0.9447 | 94.47% |
| CYP inhibitory promiscuity | - | 0.9449 | 94.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8643 | 86.43% |
| Carcinogenicity (trinary) | Non-required | 0.5590 | 55.90% |
| Eye corrosion | - | 0.9416 | 94.16% |
| Eye irritation | - | 0.5309 | 53.09% |
| Skin irritation | + | 0.5909 | 59.09% |
| Skin corrosion | - | 0.8524 | 85.24% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7589 | 75.89% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7388 | 73.88% |
| skin sensitisation | + | 0.5772 | 57.72% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6961 | 69.61% |
| Acute Oral Toxicity (c) | III | 0.6006 | 60.06% |
| Estrogen receptor binding | - | 0.8031 | 80.31% |
| Androgen receptor binding | - | 0.7426 | 74.26% |
| Thyroid receptor binding | - | 0.8593 | 85.93% |
| Glucocorticoid receptor binding | - | 0.8164 | 81.64% |
| Aromatase binding | - | 0.9204 | 92.04% |
| PPAR gamma | - | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.9611 | 96.11% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7542 | 75.42% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.25% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.17% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.31% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.05% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.12% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.08% | 94.73% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.14% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76319759 |
| NPASS | NPC310210 |
| LOTUS | LTS0113113 |
| wikiData | Q105111145 |