(3R,5S)-3,5-Bis(2-methylpropyl)-1,2,4-trithiolane
| Internal ID | e8f153f4-cf83-4f87-a0f7-19557b964d11 |
| Taxonomy | Organoheterocyclic compounds > Trithiolanes |
| IUPAC Name | (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3/t9-,10+ |
| InChI Key | KDWIVNVANGCLCA-AOOOYVTPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H20S3 |
| Molecular Weight | 236.50 g/mol |
| Exact Mass | 236.07271416 g/mol |
| Topological Polar Surface Area (TPSA) | 75.90 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (3R,5S)-3,5-Bis(2-methylpropyl)-1,2,4-trithiolane |
| DTXSID70703793 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.5961 | 59.61% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4344 | 43.44% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9669 | 96.69% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9208 | 92.08% |
| P-glycoprotein inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein substrate | - | 0.9227 | 92.27% |
| CYP3A4 substrate | - | 0.7344 | 73.44% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7860 | 78.60% |
| CYP3A4 inhibition | - | 0.8356 | 83.56% |
| CYP2C9 inhibition | - | 0.6791 | 67.91% |
| CYP2C19 inhibition | - | 0.6570 | 65.70% |
| CYP2D6 inhibition | - | 0.7876 | 78.76% |
| CYP1A2 inhibition | - | 0.7219 | 72.19% |
| CYP2C8 inhibition | - | 0.9856 | 98.56% |
| CYP inhibitory promiscuity | + | 0.5233 | 52.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5042 | 50.42% |
| Eye corrosion | + | 0.4714 | 47.14% |
| Eye irritation | + | 0.8755 | 87.55% |
| Skin irritation | - | 0.5661 | 56.61% |
| Skin corrosion | - | 0.8671 | 86.71% |
| Ames mutagenesis | - | 0.8644 | 86.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7944 | 79.44% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7141 | 71.41% |
| skin sensitisation | + | 0.5387 | 53.87% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6099 | 60.99% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | - | 0.8204 | 82.04% |
| Androgen receptor binding | - | 0.8966 | 89.66% |
| Thyroid receptor binding | - | 0.5120 | 51.20% |
| Glucocorticoid receptor binding | - | 0.8529 | 85.29% |
| Aromatase binding | - | 0.7152 | 71.52% |
| PPAR gamma | - | 0.8321 | 83.21% |
| Honey bee toxicity | - | 0.8380 | 83.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 | 91.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.76% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.39% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 53471922 |
| LOTUS | LTS0017416 |
| wikiData | Q82636046 |