Isopropyl methyl disulfide
| Internal ID | d9bebb0c-70d6-4c44-8758-f645acaf839f |
| Taxonomy | Organosulfur compounds > Organic disulfides > Dialkyldisulfides |
| IUPAC Name | 2-(methyldisulfanyl)propane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H10S2/c1-4(2)6-5-3/h4H,1-3H3 |
| InChI Key | MRCFHOIQEFOJEC-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C4H10S2 |
| Molecular Weight | 122.30 g/mol |
| Exact Mass | 122.02239267 g/mol |
| Topological Polar Surface Area (TPSA) | 50.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 40136-65-0 |
| Isopropyl methyl disulfide |
| Methyl isopropyl disulfide |
| Isopropyl methyl disulphide |
| Disulfide, methyl 1-methylethyl |
| YLV8W34ERU |
| Disulfide, isopropyl methyl |
| 2-Methyl-3,4-dithiapentane |
| EINECS 254-808-5 |
| DTXSID00960574 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.5313 | 53.13% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9665 | 96.65% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | - | 0.9800 | 98.00% |
| P-glycoprotein substrate | - | 0.9749 | 97.49% |
| CYP3A4 substrate | - | 0.7811 | 78.11% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7846 | 78.46% |
| CYP3A4 inhibition | - | 0.8575 | 85.75% |
| CYP2C9 inhibition | - | 0.7535 | 75.35% |
| CYP2C19 inhibition | - | 0.8219 | 82.19% |
| CYP2D6 inhibition | - | 0.8905 | 89.05% |
| CYP1A2 inhibition | - | 0.7636 | 76.36% |
| CYP2C8 inhibition | - | 0.9948 | 99.48% |
| CYP inhibitory promiscuity | - | 0.7579 | 75.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | + | 0.8814 | 88.14% |
| Eye irritation | + | 0.9899 | 98.99% |
| Skin irritation | + | 0.7113 | 71.13% |
| Skin corrosion | - | 0.8864 | 88.64% |
| Ames mutagenesis | - | 0.7678 | 76.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8266 | 82.66% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | + | 0.6674 | 66.74% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.6411 | 64.11% |
| Nephrotoxicity | + | 0.7339 | 73.39% |
| Acute Oral Toxicity (c) | II | 0.6162 | 61.62% |
| Estrogen receptor binding | - | 0.8921 | 89.21% |
| Androgen receptor binding | - | 0.9430 | 94.30% |
| Thyroid receptor binding | - | 0.8878 | 88.78% |
| Glucocorticoid receptor binding | - | 0.9381 | 93.81% |
| Aromatase binding | - | 0.8415 | 84.15% |
| PPAR gamma | - | 0.9088 | 90.88% |
| Honey bee toxicity | - | 0.8036 | 80.36% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8145 | 81.45% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
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