| General Information | |
|---|---|
| ZINC ID | ZINC000013111339 |
| Molecular Weight (Da) | 324 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NS(=O)(=O)c2ccccc2)n1C |
| Molecular Formula | C15N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.161 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 4.664 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 88.05 |
| 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 | 1.07804954 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.02 |
| Xlogp3 | 3.91 |
| Wlogp | 4.06 |
| Mlogp | 2.24 |
| Silicos-it log p | 3.95 |
| Consensus log p | 3.44 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 1.02E-02 |
| Esol solubility (mol/l) | 3.13E-05 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 1.13E-03 |
| Ali solubility (mol/l) | 3.49E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.92 |
| Silicos-it solubility (mg/ml) | 3.87E-03 |
| Silicos-it solubility (mol/l) | 1.19E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.183 |
| Logd | 1.527 |
| Logp | 3.197 |
| F (20%) | 0.008 |
| F (30%) | 0.057 |
| Mdck | 2.76E-05 |
| Ppb | 0.9835 |
| Vdss | 0.622 |
| Fu | 0.0205 |
| Cyp1a2-inh | 0.553 |
| Cyp1a2-sub | 0.585 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.937 |
| Cl | 0.759 |
| T12 | 0.102 |
| H-ht | 0.092 |
| Dili | 0.985 |
| Roa | 0.167 |
| Fdamdd | 0.121 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.1 |
| Respiratory | 0.027 |
| Bcf | 0.629 |
| Igc50 | 3.026 |
| Lc50 | 3.781 |
| Lc50dm | 4.153 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.05 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.206 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.001 |
| Vol | 314.293 |
| Dense | 1.031 |
| Flex | 14 |
| Nstereo | 0.214 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.853 |
| Fsp3 | 2.577 |
| Mce-18 | 0.4 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.303 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |