| General Information | |
|---|---|
| ZINC ID | ZINC000028862034 |
| Molecular Weight (Da) | 365 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NS(=O)(=O)c2ccccc2)n1CC1CC1 |
| Molecular Formula | C18N2O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.103 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 5.484 |
| Activity (Ki) in nM | 64.565 |
| 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 | 0.97225821 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.37 |
| Xlogp3 | 4.65 |
| Wlogp | 4.87 |
| Mlogp | 2.97 |
| Silicos-it log p | 4.82 |
| Consensus log p | 4.14 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 3.33E-03 |
| Esol solubility (mol/l) | 9.15E-06 |
| Esol class | Moderately |
| Ali log s | -6.23 |
| Ali solubility (mg/ml) | 2.17E-04 |
| Ali solubility (mol/l) | 5.95E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.51 |
| Silicos-it solubility (mg/ml) | 1.11E-03 |
| Silicos-it solubility (mol/l) | 3.05E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 2 |
| Synthetic accessibility | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.925 |
| Logd | 1.897 |
| Logp | 4.189 |
| F (20%) | 0.044 |
| F (30%) | 0.17 |
| Mdck | 2.39E-05 |
| Ppb | 0.9931 |
| Vdss | 1.097 |
| Fu | 0.0189 |
| Cyp1a2-inh | 0.465 |
| Cyp1a2-sub | 0.388 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.917 |
| Cl | 0.733 |
| T12 | 0.047 |
| H-ht | 0.134 |
| Dili | 0.98 |
| Roa | 0.085 |
| Fdamdd | 0.89 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.116 |
| Bcf | 1.218 |
| Igc50 | 3.808 |
| Lc50 | 4.53 |
| Lc50dm | 4.266 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.061 |
| Nr-er | 0.08 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.231 |
| Sr-are | 0.486 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.857 |
| Sr-p53 | 0.003 |
| Vol | 357.625 |
| Dense | 1.018 |
| Flex | 17 |
| Nstereo | 0.294 |
| 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 | 0.827 |
| Fsp3 | 2.637 |
| Mce-18 | 0.5 |
| Natural product-likeness | 46.667 |
| Alarm nmr | -1.37 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |