5-(113C)methyl-2-(1,3-13C2)propan-2-ylidenecyclohexan-1-one
| Internal ID | b6d65990-8efd-4cc4-b25a-b0551b148ba6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 5-(113C)methyl-2-(1,3-13C2)propan-2-ylidenecyclohexan-1-one |
| SMILES (Canonical) | CC1CCC(=C(C)C)C(=O)C1 |
| SMILES (Isomeric) | [13CH3]C1CCC(=C([13CH3])[13CH3])C(=O)C1 |
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/i1+1,2+1,3+1 |
| InChI Key | NZGWDASTMWDZIW-VMIGTVKRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 155.21 g/mol |
| Exact Mass | 155.130179636 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.9098 | 90.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6171 | 61.71% |
| OATP2B1 inhibitior | - | 0.8439 | 84.39% |
| OATP1B1 inhibitior | + | 0.9537 | 95.37% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8608 | 86.08% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9543 | 95.43% |
| CYP3A4 substrate | - | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.9345 | 93.45% |
| CYP2C9 inhibition | - | 0.9117 | 91.17% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | - | 0.9850 | 98.50% |
| CYP inhibitory promiscuity | - | 0.8563 | 85.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5668 | 56.68% |
| Eye corrosion | - | 0.8106 | 81.06% |
| Eye irritation | + | 0.9772 | 97.72% |
| Skin irritation | + | 0.8147 | 81.47% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7213 | 72.13% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.9750 | 97.50% |
| skin sensitisation | + | 0.9399 | 93.99% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5896 | 58.96% |
| Acute Oral Toxicity (c) | II | 0.7309 | 73.09% |
| Estrogen receptor binding | - | 0.9887 | 98.87% |
| Androgen receptor binding | - | 0.7344 | 73.44% |
| Thyroid receptor binding | - | 0.8496 | 84.96% |
| Glucocorticoid receptor binding | - | 0.8987 | 89.87% |
| Aromatase binding | - | 0.9360 | 93.60% |
| PPAR gamma | - | 0.8772 | 87.72% |
| Honey bee toxicity | - | 0.9670 | 96.70% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 92.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.51% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
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