3-(Methylsulfanyl)propanamide
| Internal ID | 77d3b229-87f8-4d34-a548-3b9688c244ea |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | 3-methylsulfanylpropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H9NOS/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6) |
| InChI Key | UJCYEHJOKQZZHG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C4H9NOS |
| Molecular Weight | 119.19 g/mol |
| Exact Mass | 119.04048508 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3-(methylthio)propanamide |
| DTXSID00294609 |
| 3-methylsulfanylpropanamide |
| RefChem:495566 |
| DTXCID10245748 |
| 989-371-6 |
| 22551-25-3 |
| Propanamide,3-(methylthio)- |
| 3-Methylthiopropionamide |
| NSC97380 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7672 | 76.72% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6899 | 68.99% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9497 | 94.97% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | - | 0.9803 | 98.03% |
| P-glycoprotein substrate | - | 0.9499 | 94.99% |
| CYP3A4 substrate | - | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | - | 0.9677 | 96.77% |
| CYP2C9 inhibition | - | 0.9076 | 90.76% |
| CYP2C19 inhibition | - | 0.8874 | 88.74% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.5178 | 51.78% |
| CYP2C8 inhibition | - | 0.9864 | 98.64% |
| CYP inhibitory promiscuity | - | 0.9779 | 97.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.7522 | 75.22% |
| Eye corrosion | - | 0.6142 | 61.42% |
| Eye irritation | + | 0.8768 | 87.68% |
| Skin irritation | - | 0.5788 | 57.88% |
| Skin corrosion | - | 0.6449 | 64.49% |
| Ames mutagenesis | - | 0.8407 | 84.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8410 | 84.10% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5961 | 59.61% |
| skin sensitisation | - | 0.9001 | 90.01% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4781 | 47.81% |
| Acute Oral Toxicity (c) | III | 0.6651 | 66.51% |
| Estrogen receptor binding | - | 0.9295 | 92.95% |
| Androgen receptor binding | - | 0.9631 | 96.31% |
| Thyroid receptor binding | - | 0.9176 | 91.76% |
| Glucocorticoid receptor binding | - | 0.9408 | 94.08% |
| Aromatase binding | - | 0.8754 | 87.54% |
| PPAR gamma | - | 0.8904 | 89.04% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.9600 | 96.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.07% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.55% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.33% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 263087 |
| LOTUS | LTS0262873 |
| wikiData | Q82033989 |