9-(Methylthio)nonanenitrile
| Internal ID | 25d12536-d4b2-4559-a2b0-e009c4ec8865 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles |
| IUPAC Name | 9-methylsulfanylnonanenitrile |
| SMILES (Canonical) | CSCCCCCCCCC#N |
| SMILES (Isomeric) | CSCCCCCCCCC#N |
| InChI | InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3 |
| InChI Key | KQKRRHTVZQEXBX-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C10H19NS |
| Molecular Weight | 185.33 g/mol |
| Exact Mass | 185.12382078 g/mol |
| Topological Polar Surface Area (TPSA) | 49.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 9-Methylsulfanylnonanenitrile |
| 9-(Methylthio)nonanenitrile |
| 58214-94-1 |
| Nonanenitrile, 9-(methylthio)- |
| 9-Methylthiononanonitrile |
| 9-(methylsulfanyl)nonanenitrile |
| 9-Methylthiononanonitril |
| 9-methylsulanylnonanenitrile |
| 4P7FP6NL5N |
| 9-(Methylthio)-Nonanenitrile |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.7406 | 74.06% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6721 | 67.21% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8142 | 81.42% |
| P-glycoprotein inhibitior | - | 0.9688 | 96.88% |
| P-glycoprotein substrate | - | 0.9182 | 91.82% |
| CYP3A4 substrate | - | 0.6051 | 60.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7268 | 72.68% |
| CYP3A4 inhibition | - | 0.9737 | 97.37% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | - | 0.6657 | 66.57% |
| CYP2C8 inhibition | - | 0.9492 | 94.92% |
| CYP inhibitory promiscuity | - | 0.9024 | 90.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.7102 | 71.02% |
| Eye corrosion | + | 0.9422 | 94.22% |
| Eye irritation | + | 0.9461 | 94.61% |
| Skin irritation | + | 0.7787 | 77.87% |
| Skin corrosion | - | 0.6334 | 63.34% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5172 | 51.72% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5709 | 57.09% |
| skin sensitisation | + | 0.6664 | 66.64% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8535 | 85.35% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7447 | 74.47% |
| Acute Oral Toxicity (c) | III | 0.6599 | 65.99% |
| Estrogen receptor binding | - | 0.9195 | 91.95% |
| Androgen receptor binding | - | 0.9080 | 90.80% |
| Thyroid receptor binding | - | 0.5089 | 50.89% |
| Glucocorticoid receptor binding | - | 0.7781 | 77.81% |
| Aromatase binding | - | 0.8181 | 81.81% |
| PPAR gamma | - | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.6530 | 65.30% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7679 | 76.79% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.90% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.14% | 95.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.84% | 87.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.86% | 91.76% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.34% | 96.43% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.23% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.17% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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