2-Isobutylidenecyclohexanone
| Internal ID | 7a3ae86e-f799-4b77-8318-b909ed11ed5a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-(2-methylpropylidene)cyclohexan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O/c1-8(2)7-9-5-3-4-6-10(9)11/h7-8H,3-6H2,1-2H3 |
| InChI Key | WVANVZNUDWLCTQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 2-isobutylidene cyclohexanone |
| SCHEMBL4827581 |
| WVANVZNUDWLCTQ-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9464 | 94.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7588 | 75.88% |
| OATP2B1 inhibitior | - | 0.8377 | 83.77% |
| OATP1B1 inhibitior | + | 0.9636 | 96.36% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8669 | 86.69% |
| P-glycoprotein inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein substrate | - | 0.9844 | 98.44% |
| CYP3A4 substrate | - | 0.7301 | 73.01% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.9472 | 94.72% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.8975 | 89.75% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.8382 | 83.82% |
| CYP2C8 inhibition | - | 0.9965 | 99.65% |
| CYP inhibitory promiscuity | - | 0.7876 | 78.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | + | 0.5074 | 50.74% |
| Eye irritation | + | 0.8886 | 88.86% |
| Skin irritation | + | 0.6270 | 62.70% |
| Skin corrosion | - | 0.9834 | 98.34% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7492 | 74.92% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | + | 0.9239 | 92.39% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6368 | 63.68% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.5388 | 53.88% |
| Estrogen receptor binding | - | 0.9662 | 96.62% |
| Androgen receptor binding | - | 0.9087 | 90.87% |
| Thyroid receptor binding | - | 0.8897 | 88.97% |
| Glucocorticoid receptor binding | - | 0.8112 | 81.12% |
| Aromatase binding | - | 0.8683 | 86.83% |
| PPAR gamma | - | 0.8828 | 88.28% |
| Honey bee toxicity | - | 0.8945 | 89.45% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9108 | 91.08% |
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 | 93.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.78% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.75% | 91.11% |
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