| General Information | |
|---|---|
| ZINC ID | ZINC000028948378 |
| Molecular Weight (Da) | 339 |
| SMILES | CSC(=S)N1C[C@@H](C)CS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C16N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.288 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 6.027 |
| Activity (Ki) in nM | 97.724 |
| Polar Surface Area (PSA) | 98.29 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | + |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.89118337 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.29 |
| Xlogp3 | 5.52 |
| Wlogp | 4.75 |
| Mlogp | 3.69 |
| Silicos-it log p | 5.39 |
| Consensus log p | 4.53 |
| Esol log s | -5.36 |
| Esol solubility (mg/ml) | 1.46E-03 |
| Esol solubility (mol/l) | 4.32E-06 |
| Esol class | Moderately |
| Ali log s | -7.34 |
| Ali solubility (mg/ml) | 1.54E-05 |
| Ali solubility (mol/l) | 4.54E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.58 |
| Silicos-it solubility (mg/ml) | 8.82E-03 |
| Silicos-it solubility (mol/l) | 2.61E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.45 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.243 |
| Logd | 4.832 |
| Logp | 4.481 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.18E-05 |
| Ppb | 0.9919 |
| Vdss | 1.696 |
| Fu | 0.0172 |
| Cyp1a2-inh | 0.967 |
| Cyp1a2-sub | 0.79 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.878 |
| Cl | 7.853 |
| T12 | 0.115 |
| H-ht | 0.54 |
| Dili | 0.971 |
| Roa | 0.167 |
| Fdamdd | 0.694 |
| Skinsen | 0.86 |
| Ec | 0.011 |
| Ei | 0.793 |
| Respiratory | 0.944 |
| Bcf | 2.508 |
| Igc50 | 4.9 |
| Lc50 | 6.362 |
| Lc50dm | 5.902 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.984 |
| Nr-er | 0.341 |
| Nr-er-lbd | 0.128 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.508 |
| Sr-hse | 0.983 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.393 |
| Vol | 332.518 |
| Dense | 1.017 |
| Flex | 14 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.694 |
| Fsp3 | 3.532 |
| Mce-18 | 0.5 |
| Natural product-likeness | 42.25 |
| Alarm nmr | -0.972 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |