(10S)-10-methyloxecan-2-one
| Internal ID | a3be5475-4acd-4445-887d-9618c6813074 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (10S)-10-methyloxecan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O2/c1-9-7-5-3-2-4-6-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m0/s1 |
| InChI Key | SAMJSVOFANTIOD-VIFPVBQESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.9124 | 91.24% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.4043 | 40.43% |
| OATP2B1 inhibitior | - | 0.8416 | 84.16% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9311 | 93.11% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.9734 | 97.34% |
| CYP3A4 substrate | - | 0.6194 | 61.94% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.9412 | 94.12% |
| CYP2C9 inhibition | - | 0.9184 | 91.84% |
| CYP2C19 inhibition | - | 0.8137 | 81.37% |
| CYP2D6 inhibition | - | 0.9698 | 96.98% |
| CYP1A2 inhibition | - | 0.5161 | 51.61% |
| CYP2C8 inhibition | - | 0.9912 | 99.12% |
| CYP inhibitory promiscuity | - | 0.9801 | 98.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6309 | 63.09% |
| Eye corrosion | + | 0.8464 | 84.64% |
| Eye irritation | + | 0.9391 | 93.91% |
| Skin irritation | + | 0.7350 | 73.50% |
| Skin corrosion | - | 0.7530 | 75.30% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6627 | 66.27% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7355 | 73.55% |
| skin sensitisation | - | 0.5608 | 56.08% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8037 | 80.37% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6075 | 60.75% |
| Acute Oral Toxicity (c) | III | 0.6271 | 62.71% |
| Estrogen receptor binding | - | 0.9338 | 93.38% |
| Androgen receptor binding | - | 0.8797 | 87.97% |
| Thyroid receptor binding | - | 0.8658 | 86.58% |
| Glucocorticoid receptor binding | - | 0.9196 | 91.96% |
| Aromatase binding | - | 0.7858 | 78.58% |
| PPAR gamma | - | 0.8816 | 88.16% |
| Honey bee toxicity | - | 0.9598 | 95.98% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7150 | 71.50% |
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 | 93.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.27% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 84.85% | 99.29% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.60% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.16% | 96.38% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.07% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12472687 |
| LOTUS | LTS0108087 |
| wikiData | Q105248953 |