(E)-5-[(S)-methylsulfinyl]pent-4-enenitrile
| Internal ID | 4ae223ff-6a48-4117-be7f-21bebc24038d |
| Taxonomy | Organosulfur compounds > Sulfoxides |
| IUPAC Name | (E)-5-[(S)-methylsulfinyl]pent-4-enenitrile |
| SMILES (Canonical) | CS(=O)C=CCCC#N |
| SMILES (Isomeric) | C[S@](=O)/C=C/CCC#N |
| InChI | InChI=1S/C6H9NOS/c1-9(8)6-4-2-3-5-7/h4,6H,2-3H2,1H3/b6-4+/t9-/m0/s1 |
| InChI Key | ACRZQJXIRZKGCB-DNQSNQRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H9NOS |
| Molecular Weight | 143.21 g/mol |
| Exact Mass | 143.04048508 g/mol |
| Topological Polar Surface Area (TPSA) | 60.10 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(S)-methylsulfinyl]pent-4-enenitrile](https://plantaedb.com/storage/docs/compounds/2023/11/e-5-s-methylsulfinylpent-4-enenitrile.jpg "2D Structure of (E)-5-[(S)-methylsulfinyl]pent-4-enenitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | + | 0.7883 | 78.83% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Lysosomes | 0.4172 | 41.72% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8338 | 83.38% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.9740 | 97.40% |
| CYP3A4 substrate | - | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | - | 0.9302 | 93.02% |
| CYP2C9 inhibition | - | 0.7931 | 79.31% |
| CYP2C19 inhibition | - | 0.7268 | 72.68% |
| CYP2D6 inhibition | - | 0.8961 | 89.61% |
| CYP1A2 inhibition | - | 0.6417 | 64.17% |
| CYP2C8 inhibition | - | 0.9519 | 95.19% |
| CYP inhibitory promiscuity | - | 0.6296 | 62.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6078 | 60.78% |
| Carcinogenicity (trinary) | Non-required | 0.6463 | 64.63% |
| Eye corrosion | + | 0.5835 | 58.35% |
| Eye irritation | + | 0.9455 | 94.55% |
| Skin irritation | - | 0.5758 | 57.58% |
| Skin corrosion | - | 0.6631 | 66.31% |
| Ames mutagenesis | - | 0.5673 | 56.73% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6062 | 60.62% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5327 | 53.27% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7493 | 74.93% |
| Acute Oral Toxicity (c) | III | 0.4047 | 40.47% |
| Estrogen receptor binding | - | 0.9144 | 91.44% |
| Androgen receptor binding | - | 0.9158 | 91.58% |
| Thyroid receptor binding | - | 0.8493 | 84.93% |
| Glucocorticoid receptor binding | - | 0.6382 | 63.82% |
| Aromatase binding | - | 0.7979 | 79.79% |
| PPAR gamma | - | 0.8436 | 84.36% |
| Honey bee toxicity | - | 0.4828 | 48.28% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.8439 | 84.39% |
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 |
|---|---|---|---|---|
| CHEMBL1871 | P10275 | Androgen Receptor | 82.27% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.96% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.08% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.36% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163006419 |
| LOTUS | LTS0074436 |
| wikiData | Q104909261 |