4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
| Internal ID | 6fc369a4-c6ae-4799-a43d-e9f534c7278c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O3/c1-9(2)6-5-7-11-8-12(15-4)10(3)13(14)16-11/h8-9H,5-7H2,1-4H3 |
| InChI Key | DFGGZDPMNKTMMH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H20O3 |
| Molecular Weight | 224.30 g/mol |
| Exact Mass | 224.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.8463 | 84.63% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8139 | 81.39% |
| P-glycoprotein inhibitior | - | 0.8004 | 80.04% |
| P-glycoprotein substrate | - | 0.7009 | 70.09% |
| CYP3A4 substrate | - | 0.5262 | 52.62% |
| CYP2C9 substrate | + | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.9422 | 94.22% |
| CYP2C9 inhibition | - | 0.7332 | 73.32% |
| CYP2C19 inhibition | - | 0.5924 | 59.24% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | + | 0.5917 | 59.17% |
| CYP2C8 inhibition | - | 0.9098 | 90.98% |
| CYP inhibitory promiscuity | - | 0.8197 | 81.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6565 | 65.65% |
| Eye corrosion | - | 0.9295 | 92.95% |
| Eye irritation | + | 0.6061 | 60.61% |
| Skin irritation | - | 0.7259 | 72.59% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5136 | 51.36% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7643 | 76.43% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8345 | 83.45% |
| Acute Oral Toxicity (c) | III | 0.7498 | 74.98% |
| Estrogen receptor binding | - | 0.7139 | 71.39% |
| Androgen receptor binding | - | 0.7066 | 70.66% |
| Thyroid receptor binding | - | 0.6816 | 68.16% |
| Glucocorticoid receptor binding | - | 0.5212 | 52.12% |
| Aromatase binding | - | 0.6398 | 63.98% |
| PPAR gamma | - | 0.6120 | 61.20% |
| Honey bee toxicity | - | 0.9065 | 90.65% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8580 | 85.80% |
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 | 94.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.84% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.20% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.28% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.75% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.30% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.20% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.84% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.09% | 93.18% |
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| PubChem | 146684006 |
| LOTUS | LTS0029284 |
| wikiData | Q104977849 |