| General Information | |
|---|---|
| ZINC ID | ZINC000028954333 |
| Molecular Weight (Da) | 396 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1 |
| Molecular Formula | C20F3N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.499 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 6.723 |
| Activity (Ki) in nM | 10 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.87949121 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.15 |
| Xlogp3 | 5.85 |
| Wlogp | 6.41 |
| Mlogp | 4.15 |
| Silicos-it log p | 7.01 |
| Consensus log p | 5.51 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000512 |
| Esol solubility (mol/l) | 0.00000129 |
| Esol class | Moderately |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 0.0000459 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.4 |
| Silicos-it solubility (mg/ml) | 0.000158 |
| Silicos-it solubility (mol/l) | 0.00000039 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.56 |
| Lipinski number of violations | 0 |
| 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 | -6.245 |
| Logd | 4.659 |
| Logp | 5.47 |
| F (20%) | 0.044 |
| F (30%) | 0.716 |
| Mdck | 9.06E-06 |
| Ppb | 0.9968 |
| Vdss | 2.606 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.537 |
| Cyp1a2-sub | 0.921 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.47 |
| Cl | 2.274 |
| T12 | 0.032 |
| H-ht | 0.366 |
| Dili | 0.358 |
| Roa | 0.059 |
| Fdamdd | 0.633 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.645 |
| Bcf | 2.626 |
| Igc50 | 4.216 |
| Lc50 | 5.955 |
| Lc50dm | 5.997 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.89 |
| Nr-er | 0.605 |
| Nr-er-lbd | 0.064 |
| Nr-ppar-gamma | 0.709 |
| Sr-are | 0.577 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.055 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.034 |
| Vol | 380.483 |
| Dense | 1.041 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.691 |
| Synth | 2.688 |
| Fsp3 | 0.5 |
| Mce-18 | 50.6 |
| Natural product-likeness | -1.659 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |