Rorifone
| Internal ID | ff000a51-c3ac-4e18-994d-35d12a231f40 |
| Taxonomy | Organosulfur compounds > Sulfonyls > Sulfones |
| IUPAC Name | 10-methylsulfonyldecanenitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3 |
| InChI Key | OKNKACRVIGPQAW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H21NO2S |
| Molecular Weight | 231.36 g/mol |
| Exact Mass | 231.12930009 g/mol |
| Topological Polar Surface Area (TPSA) | 66.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 53078-90-3 |
| DTXSID80201159 |
| RefChem:179840 |
| DTXCID30123650 |
| 10-methylsulfonyldecanenitrile |
| Rorifine |
| 10-(Methylsulfonyl)decanenitrile |
| Decanenitrile, 10-(methylsulfonyl)- |
| 10-methylsulfonyl decanenitrile |
| orb1695416 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9462 | 94.62% |
| Caco-2 | + | 0.7244 | 72.44% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.3329 | 33.29% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9462 | 94.62% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6568 | 65.68% |
| P-glycoprotein inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein substrate | - | 0.9528 | 95.28% |
| CYP3A4 substrate | - | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7409 | 74.09% |
| CYP3A4 inhibition | - | 0.9611 | 96.11% |
| CYP2C9 inhibition | - | 0.8389 | 83.89% |
| CYP2C19 inhibition | - | 0.7531 | 75.31% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.7422 | 74.22% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.9340 | 93.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5705 | 57.05% |
| Carcinogenicity (trinary) | Non-required | 0.7318 | 73.18% |
| Eye corrosion | - | 0.6414 | 64.14% |
| Eye irritation | + | 0.6144 | 61.44% |
| Skin irritation | - | 0.6416 | 64.16% |
| Skin corrosion | - | 0.6317 | 63.17% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4738 | 47.38% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6515 | 65.15% |
| skin sensitisation | - | 0.6851 | 68.51% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7986 | 79.86% |
| Acute Oral Toxicity (c) | III | 0.6373 | 63.73% |
| Estrogen receptor binding | - | 0.8191 | 81.91% |
| Androgen receptor binding | - | 0.8742 | 87.42% |
| Thyroid receptor binding | - | 0.5169 | 51.69% |
| Glucocorticoid receptor binding | - | 0.6510 | 65.10% |
| Aromatase binding | - | 0.8101 | 81.01% |
| PPAR gamma | - | 0.5880 | 58.80% |
| Honey bee toxicity | - | 0.5818 | 58.18% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4001 | 40.01% |
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 | 90.75% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.78% | 95.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.11% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.10% | 96.43% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.02% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.38% | 96.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.43% | 91.76% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.99% | 93.53% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.20% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.08% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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