3-(Methylthio)propyl acetate
| Internal ID | fddb5319-a319-49c9-acbb-ecc6e2708870 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 3-methylsulfanylpropyl acetate |
| SMILES (Canonical) | CC(=O)OCCCSC |
| SMILES (Isomeric) | CC(=O)OCCCSC |
| InChI | InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3 |
| InChI Key | LPZQTNIAYMRVMF-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C6H12O2S |
| Molecular Weight | 148.23 g/mol |
| Exact Mass | 148.05580079 g/mol |
| Topological Polar Surface Area (TPSA) | 51.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 16630-55-0 |
| 1-Propanol, 3-(methylthio)-, acetate |
| 1-Propanol, 3-(methylthio)-, 1-acetate |
| IGN6YR3CJE |
| methionyl acetate |
| Acetic Acid 3-(Methylthio)propyl Ester |
| EINECS 240-679-2 |
| FEMA NO. 3883 |
| DTXSID90168087 |
| 3-ACETOXYPROPYL METHYL SULFIDE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.8137 | 81.37% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5865 | 58.65% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.9579 | 95.79% |
| CYP3A4 substrate | - | 0.5867 | 58.67% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.9879 | 98.79% |
| CYP2C9 inhibition | - | 0.9533 | 95.33% |
| CYP2C19 inhibition | - | 0.9407 | 94.07% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.8314 | 83.14% |
| CYP2C8 inhibition | - | 0.9509 | 95.09% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | + | 0.9684 | 96.84% |
| Eye irritation | + | 0.8973 | 89.73% |
| Skin irritation | + | 0.5502 | 55.02% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7195 | 71.95% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6265 | 62.65% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.8327 | 83.27% |
| Acute Oral Toxicity (c) | III | 0.7934 | 79.34% |
| Estrogen receptor binding | - | 0.9297 | 92.97% |
| Androgen receptor binding | - | 0.8776 | 87.76% |
| Thyroid receptor binding | - | 0.8215 | 82.15% |
| Glucocorticoid receptor binding | - | 0.9438 | 94.38% |
| Aromatase binding | - | 0.8844 | 88.44% |
| PPAR gamma | - | 0.8565 | 85.65% |
| Honey bee toxicity | - | 0.9205 | 92.05% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.6129 | 61.29% |
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 | 95.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.32% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.34% | 98.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.05% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.08% | 94.33% |
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