1H-indol-3-ylmethyl N-methylcarbamodithioate
| Internal ID | b1f3844a-fec4-4105-bf95-5a1272984e2b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 1H-indol-3-ylmethyl N-methylcarbamodithioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12N2S2/c1-12-11(14)15-7-8-6-13-10-5-3-2-4-9(8)10/h2-6,13H,7H2,1H3,(H,12,14) |
| InChI Key | NIXSRAWVFMDSBC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12N2S2 |
| Molecular Weight | 236.40 g/mol |
| Exact Mass | 236.04419074 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.7906 | 79.06% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4540 | 45.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5423 | 54.23% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.7825 | 78.25% |
| CYP2D6 substrate | - | 0.6913 | 69.13% |
| CYP3A4 inhibition | + | 0.8379 | 83.79% |
| CYP2C9 inhibition | - | 0.8473 | 84.73% |
| CYP2C19 inhibition | + | 0.5366 | 53.66% |
| CYP2D6 inhibition | - | 0.7243 | 72.43% |
| CYP1A2 inhibition | + | 0.8782 | 87.82% |
| CYP2C8 inhibition | - | 0.8058 | 80.58% |
| CYP inhibitory promiscuity | + | 0.7774 | 77.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9110 | 91.10% |
| Carcinogenicity (trinary) | Non-required | 0.5802 | 58.02% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.7036 | 70.36% |
| Skin irritation | - | 0.6797 | 67.97% |
| Skin corrosion | - | 0.8473 | 84.73% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6741 | 67.41% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5177 | 51.77% |
| skin sensitisation | - | 0.7909 | 79.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7915 | 79.15% |
| Acute Oral Toxicity (c) | III | 0.6156 | 61.56% |
| Estrogen receptor binding | + | 0.5970 | 59.70% |
| Androgen receptor binding | - | 0.8329 | 83.29% |
| Thyroid receptor binding | + | 0.5831 | 58.31% |
| Glucocorticoid receptor binding | + | 0.7112 | 71.12% |
| Aromatase binding | + | 0.6296 | 62.96% |
| PPAR gamma | + | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7962 | 79.62% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.70% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.91% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.43% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.41% | 89.62% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.97% | 95.48% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.64% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.28% | 90.00% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 80.60% | 93.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76330012 |
| LOTUS | LTS0273687 |
| wikiData | Q105180030 |