3-Benzyl-5-(2-methylpropyl)-1,2,4-trithiolane
| Internal ID | a70b3b2a-b289-4b73-a986-443497e0b865 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 3-benzyl-5-(2-methylpropyl)-1,2,4-trithiolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18S3/c1-10(2)8-12-14-13(16-15-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3 |
| InChI Key | IHZLJRZHIFURCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18S3 |
| Molecular Weight | 270.50 g/mol |
| Exact Mass | 270.05706409 g/mol |
| Topological Polar Surface Area (TPSA) | 75.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.9402 | 94.02% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5176 | 51.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9522 | 95.22% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7708 | 77.08% |
| P-glycoprotein inhibitior | - | 0.9227 | 92.27% |
| P-glycoprotein substrate | - | 0.7993 | 79.93% |
| CYP3A4 substrate | - | 0.6345 | 63.45% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7430 | 74.30% |
| CYP3A4 inhibition | - | 0.8126 | 81.26% |
| CYP2C9 inhibition | - | 0.5675 | 56.75% |
| CYP2C19 inhibition | + | 0.5169 | 51.69% |
| CYP2D6 inhibition | - | 0.6744 | 67.44% |
| CYP1A2 inhibition | - | 0.5671 | 56.71% |
| CYP2C8 inhibition | - | 0.7691 | 76.91% |
| CYP inhibitory promiscuity | + | 0.7331 | 73.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6319 | 63.19% |
| Carcinogenicity (trinary) | Non-required | 0.5338 | 53.38% |
| Eye corrosion | - | 0.6654 | 66.54% |
| Eye irritation | - | 0.6273 | 62.73% |
| Skin irritation | - | 0.5433 | 54.33% |
| Skin corrosion | - | 0.8683 | 86.83% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5773 | 57.73% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6571 | 65.71% |
| skin sensitisation | + | 0.6221 | 62.21% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7530 | 75.30% |
| Acute Oral Toxicity (c) | III | 0.6868 | 68.68% |
| Estrogen receptor binding | - | 0.7635 | 76.35% |
| Androgen receptor binding | - | 0.5880 | 58.80% |
| Thyroid receptor binding | - | 0.5111 | 51.11% |
| Glucocorticoid receptor binding | - | 0.8014 | 80.14% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.9125 | 91.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 97.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.41% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.06% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.90% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.56% | 94.08% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.14% | 90.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.60% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21773715 |
| LOTUS | LTS0108694 |
| wikiData | Q104168810 |