Allyl isopropyl sulfide
| Internal ID | e8e71baf-7396-4808-8777-4e1216a84c05 |
| Taxonomy | Organosulfur compounds > Allyl sulfur compounds |
| IUPAC Name | 2-prop-2-enylsulfanylpropane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H12S/c1-4-5-7-6(2)3/h4,6H,1,5H2,2-3H3 |
| InChI Key | OJBPXSILEFOOQD-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C6H12S |
| Molecular Weight | 116.23 g/mol |
| Exact Mass | 116.06597156 g/mol |
| Topological Polar Surface Area (TPSA) | 25.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 50996-72-0 |
| 1-Propene, 3-[(1-methylethyl)thio]- |
| 5-methyl-4-thia-1-hexene |
| DTXSID60334611 |
| 1-Propene, 3-((1-methylethyl)thio)- |
| RefChem:318078 |
| DTXCID70285701 |
| OJBPXSILEFOOQD-UHFFFAOYSA-N |
| Allyl isopropyl sulphide |
| 2-prop-2-enylsulfanylpropane |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6294 | 62.94% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5384 | 53.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | - | 0.9883 | 98.83% |
| P-glycoprotein substrate | - | 0.9755 | 97.55% |
| CYP3A4 substrate | - | 0.7461 | 74.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7881 | 78.81% |
| CYP3A4 inhibition | - | 0.9339 | 93.39% |
| CYP2C9 inhibition | - | 0.8091 | 80.91% |
| CYP2C19 inhibition | - | 0.7969 | 79.69% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.6591 | 65.91% |
| CYP2C8 inhibition | - | 0.9785 | 97.85% |
| CYP inhibitory promiscuity | - | 0.7544 | 75.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6083 | 60.83% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | + | 0.9769 | 97.69% |
| Eye irritation | + | 0.9897 | 98.97% |
| Skin irritation | + | 0.8911 | 89.11% |
| Skin corrosion | - | 0.6559 | 65.59% |
| Ames mutagenesis | - | 0.7060 | 70.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7228 | 72.28% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7338 | 73.38% |
| skin sensitisation | + | 0.9274 | 92.74% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5918 | 59.18% |
| Acute Oral Toxicity (c) | III | 0.5923 | 59.23% |
| Estrogen receptor binding | - | 0.9364 | 93.64% |
| Androgen receptor binding | - | 0.9315 | 93.15% |
| Thyroid receptor binding | - | 0.8006 | 80.06% |
| Glucocorticoid receptor binding | - | 0.9069 | 90.69% |
| Aromatase binding | - | 0.8729 | 87.29% |
| PPAR gamma | - | 0.9032 | 90.32% |
| Honey bee toxicity | - | 0.6558 | 65.58% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.20% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.04% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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