| General Information | |
|---|---|
| ZINC ID | ZINC000028954357 |
| Molecular Weight (Da) | 431 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1CC1CC1 |
| Molecular Formula | C20Cl1F3N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.304 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 7.388 |
| Activity (Ki) in nM | 229.087 |
| 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 | 0.65753722 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.36 |
| Xlogp3 | 6.47 |
| Wlogp | 7.07 |
| Mlogp | 4.63 |
| Silicos-it log p | 7.66 |
| Consensus log p | 6.04 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 1.42E-04 |
| Esol solubility (mol/l) | 3.29E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.58 |
| Ali solubility (mg/ml) | 1.13E-05 |
| Ali solubility (mol/l) | 2.63E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.98 |
| Silicos-it solubility (mg/ml) | 4.47E-05 |
| Silicos-it solubility (mol/l) | 1.04E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.612 |
| Logd | 4.623 |
| Logp | 5.983 |
| F (20%) | 0.292 |
| F (30%) | 0.847 |
| Mdck | 7.89E-06 |
| Ppb | 1.0061 |
| Vdss | 3.653 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.482 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.435 |
| Cl | 2.691 |
| T12 | 0.02 |
| H-ht | 0.55 |
| Dili | 0.61 |
| Roa | 0.149 |
| Fdamdd | 0.825 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.66 |
| Bcf | 2.987 |
| Igc50 | 4.598 |
| Lc50 | 6.459 |
| Lc50dm | 6.216 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.222 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.543 |
| Nr-er-lbd | 0.212 |
| Nr-ppar-gamma | 0.786 |
| Sr-are | 0.7 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.06 |
| Sr-mmp | 0.935 |
| Sr-p53 | 0.227 |
| Vol | 395.695 |
| Dense | 1.087 |
| Flex | 16 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.589 |
| Fsp3 | 2.782 |
| Mce-18 | 0.5 |
| Natural product-likeness | 52.8 |
| Alarm nmr | -1.733 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |