CID 53630653
| Internal ID | 54b5ac3e-e40c-435b-ac58-776da714ddbf |
| Taxonomy | Organosulfur compounds > Sulfenyl compounds |
| IUPAC Name | 1-methylsulfanylpropane |
| SMILES (Canonical) | [CH2-]CCS[CH2+] |
| SMILES (Isomeric) | [CH2-]CCS[CH2+] |
| InChI | InChI=1S/C4H8S/c1-3-4-5-2/h1-4H2 |
| InChI Key | UFSWWJKVZPNKPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H8S |
| Molecular Weight | 88.17 g/mol |
| Exact Mass | 88.03467143 g/mol |
| Topological Polar Surface Area (TPSA) | 25.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9154 | 91.54% |
| Caco-2 | + | 0.8551 | 85.51% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4682 | 46.82% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.9673 | 96.73% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9534 | 95.34% |
| CYP3A4 substrate | - | 0.7531 | 75.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7772 | 77.72% |
| CYP3A4 inhibition | - | 0.9701 | 97.01% |
| CYP2C9 inhibition | - | 0.8500 | 85.00% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.7757 | 77.57% |
| CYP2C8 inhibition | - | 0.9684 | 96.84% |
| CYP inhibitory promiscuity | - | 0.8016 | 80.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.4825 | 48.25% |
| Eye corrosion | + | 0.9930 | 99.30% |
| Eye irritation | + | 0.9824 | 98.24% |
| Skin irritation | + | 0.9056 | 90.56% |
| Skin corrosion | - | 0.6568 | 65.68% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7435 | 74.35% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6148 | 61.48% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6034 | 60.34% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7100 | 71.00% |
| Acute Oral Toxicity (c) | III | 0.8128 | 81.28% |
| Estrogen receptor binding | - | 0.8899 | 88.99% |
| Androgen receptor binding | - | 0.9549 | 95.49% |
| Thyroid receptor binding | - | 0.8107 | 81.07% |
| Glucocorticoid receptor binding | - | 0.9436 | 94.36% |
| Aromatase binding | - | 0.8991 | 89.91% |
| PPAR gamma | - | 0.9292 | 92.92% |
| Honey bee toxicity | - | 0.7152 | 71.52% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6905 | 69.05% |
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