4-(Methylthio)butyl thiocyanate
| Internal ID | 1c06c1dc-ecad-4665-8451-bfa67db9e9c9 |
| Taxonomy | Organosulfur compounds > Thiocyanates |
| IUPAC Name | 4-methylsulfanylbutyl thiocyanate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3 |
| InChI Key | FUCWJZPPDWREHP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C6H11NS2 |
| Molecular Weight | 161.30 g/mol |
| Exact Mass | 161.03329170 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 1SCS723I0R |
| 4-Methylsulfanylbutyl thiocyanate |
| 1-(Methylthio)-4-thiocyanobutane |
| Thiocyanic acid, 4-(methylthio)butyl ester |
| 41756-12-1 |
| UNII-1SCS723I0R |
| 1-Thiocyanato-4-(methylthio)butane |
| 4-methylthiobutylthiocyanate |
| 4-methylsulanylbutyl thiocyanate |
| SCHEMBL14294571 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9581 | 95.81% |
| Caco-2 | + | 0.8654 | 86.54% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6977 | 69.77% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | - | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.7379 | 73.79% |
| CYP3A4 inhibition | - | 0.9818 | 98.18% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.8145 | 81.45% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.6814 | 68.14% |
| CYP2C8 inhibition | - | 0.9285 | 92.85% |
| CYP inhibitory promiscuity | - | 0.8725 | 87.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | + | 0.9080 | 90.80% |
| Eye irritation | + | 0.9062 | 90.62% |
| Skin irritation | + | 0.7400 | 74.00% |
| Skin corrosion | - | 0.7054 | 70.54% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6620 | 66.20% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6033 | 60.33% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7661 | 76.61% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8242 | 82.42% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | - | 0.8845 | 88.45% |
| Androgen receptor binding | - | 0.9024 | 90.24% |
| Thyroid receptor binding | - | 0.7098 | 70.98% |
| Glucocorticoid receptor binding | - | 0.7614 | 76.14% |
| Aromatase binding | - | 0.7835 | 78.35% |
| PPAR gamma | - | 0.8194 | 81.94% |
| Honey bee toxicity | - | 0.7785 | 77.85% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3767 | 37.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.01% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.22% | 95.93% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.77% | 91.76% |
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 | 89295500 |
| LOTUS | LTS0016543 |
| wikiData | Q105001574 |