Undec-5-en-2-one
| Internal ID | ebc74bca-1100-428a-b13b-68e1d02981a6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (E)-undec-5-en-2-one |
| SMILES (Canonical) | CCCCCC=CCCC(=O)C |
| SMILES (Isomeric) | CCCCC/C=C/CCC(=O)C |
| InChI | InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h7-8H,3-6,9-10H2,1-2H3/b8-7+ |
| InChI Key | GAZJVINYNDPROS-BQYQJAHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H20O |
| Molecular Weight | 168.28 g/mol |
| Exact Mass | 168.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| EINECS 255-024-6 |
| 40657-56-5 |
| RefChem:386846 |
| 255-024-6 |
| 5-Undecen-2-one |
| SCHEMBL1784609 |
| GAZJVINYNDPROS-BQYQJAHWSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9107 | 91.07% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.5009 | 50.09% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.7750 | 77.50% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7461 | 74.61% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9393 | 93.93% |
| CYP3A4 substrate | - | 0.6689 | 66.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.9750 | 97.50% |
| CYP2C9 inhibition | - | 0.9462 | 94.62% |
| CYP2C19 inhibition | - | 0.9536 | 95.36% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | + | 0.7766 | 77.66% |
| CYP2C8 inhibition | - | 0.9446 | 94.46% |
| CYP inhibitory promiscuity | - | 0.7751 | 77.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.7313 | 73.13% |
| Eye corrosion | + | 0.9484 | 94.84% |
| Eye irritation | + | 0.9850 | 98.50% |
| Skin irritation | + | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6335 | 63.35% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.9555 | 95.55% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.4718 | 47.18% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | - | 0.9734 | 97.34% |
| Androgen receptor binding | - | 0.8961 | 89.61% |
| Thyroid receptor binding | - | 0.8419 | 84.19% |
| Glucocorticoid receptor binding | - | 0.7938 | 79.38% |
| Aromatase binding | - | 0.8777 | 87.77% |
| PPAR gamma | - | 0.5677 | 56.77% |
| Honey bee toxicity | - | 0.9909 | 99.09% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6953 | 69.53% |
| Fish aquatic toxicity | + | 0.9185 | 91.85% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.33% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.32% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.65% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.63% | 97.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.98% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.77% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.58% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.38% | 94.33% |
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