(2R)-4-methylsulanylbutan-2-ol
| Internal ID | e6c022f4-bb26-4d23-83cc-93020384a0fa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (2R)-4-methylsulfanylbutan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3/t5-/m1/s1 |
| InChI Key | BQFFCKMCUHRYIN-RXMQYKEDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C5H12OS |
| Molecular Weight | 120.22 g/mol |
| Exact Mass | 120.06088618 g/mol |
| Topological Polar Surface Area (TPSA) | 45.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| SCHEMBL29260358 |
| (R)-4-(Methylthio)butan-2-ol |
| (2R)-4-methylsulanylbutan-2-ol |
| CHEBI:211913 |
| (r)-4-(methylsulfanyl)butan-2-ol |
| (2R)-4-(methylsulfanyl)butan-2-ol |
| EN300-1807944 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.5165 | 51.65% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5088 | 50.88% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9282 | 92.82% |
| CYP3A4 substrate | - | 0.7234 | 72.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7214 | 72.14% |
| CYP3A4 inhibition | - | 0.9834 | 98.34% |
| CYP2C9 inhibition | - | 0.9488 | 94.88% |
| CYP2C19 inhibition | - | 0.9232 | 92.32% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.7496 | 74.96% |
| CYP2C8 inhibition | - | 0.9942 | 99.42% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.7895 | 78.95% |
| Eye corrosion | + | 0.8898 | 88.98% |
| Eye irritation | + | 0.9355 | 93.55% |
| Skin irritation | + | 0.6618 | 66.18% |
| Skin corrosion | - | 0.7092 | 70.92% |
| Ames mutagenesis | - | 0.7786 | 77.86% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6202 | 62.02% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | + | 0.7658 | 76.58% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7576 | 75.76% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5119 | 51.19% |
| Acute Oral Toxicity (c) | III | 0.7282 | 72.82% |
| Estrogen receptor binding | - | 0.9374 | 93.74% |
| Androgen receptor binding | - | 0.9426 | 94.26% |
| Thyroid receptor binding | - | 0.7555 | 75.55% |
| Glucocorticoid receptor binding | - | 0.9205 | 92.05% |
| Aromatase binding | - | 0.9254 | 92.54% |
| PPAR gamma | - | 0.9207 | 92.07% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.9091 | 90.91% |
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 | 91.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.39% | 87.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.09% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.40% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124415470 |
| LOTUS | LTS0044785 |
| wikiData | Q77521576 |