| General Information | |
|---|---|
| ZINC ID | ZINC000028954322 |
| Molecular Weight (Da) | 363 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2cccc(Cl)c2)n1CC1CC1 |
| Molecular Formula | C19Cl1N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.33 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 6.445 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 62.6 |
| 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 | 1.10861825 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 4.18 |
| Xlogp3 | 5.59 |
| Wlogp | 4.9 |
| Mlogp | 3.82 |
| Silicos-it log p | 6.56 |
| Consensus log p | 5.01 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 8.69E-04 |
| Esol solubility (mol/l) | 2.39E-06 |
| Esol class | Moderately |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 7.82E-05 |
| Ali solubility (mol/l) | 2.16E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 2.54E-04 |
| Silicos-it solubility (mol/l) | 7.00E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.123 |
| Logd | 4.62 |
| Logp | 5.453 |
| F (20%) | 0.013 |
| F (30%) | 0.521 |
| Mdck | 8.42E-06 |
| Ppb | 1.0016 |
| Vdss | 1.262 |
| Fu | 0.0211 |
| Cyp1a2-inh | 0.74 |
| Cyp1a2-sub | 0.899 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.53 |
| Cl | 2.286 |
| T12 | 0.062 |
| H-ht | 0.281 |
| Dili | 0.452 |
| Roa | 0.06 |
| Fdamdd | 0.828 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.317 |
| Bcf | 2.908 |
| Igc50 | 4.282 |
| Lc50 | 5.697 |
| Lc50dm | 4.99 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.122 |
| Nr-aromatase | 0.756 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.254 |
| Sr-are | 0.46 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.063 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.011 |
| Vol | 360.196 |
| Dense | 1.005 |
| Flex | 16 |
| Nstereo | 0.312 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.759 |
| Fsp3 | 2.597 |
| Mce-18 | 0.474 |
| Natural product-likeness | 44.286 |
| Alarm nmr | -1.721 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |