| General Information | |
|---|---|
| ZINC ID | ZINC000028954331 |
| Molecular Weight (Da) | 412 |
| SMILES | Cc1c(C(C)(C)C)s/c(=NC(=O)c2cccc(OC(F)(F)F)c2)n1CC1CC1 |
| Molecular Formula | C20F3N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.1 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 7.901 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 71.83 |
| 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 | 1.09734177 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.3 |
| Xlogp3 | 6.14 |
| Wlogp | 6.4 |
| Mlogp | 3.3 |
| Silicos-it log p | 6.56 |
| Consensus log p | 5.34 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000332 |
| Esol solubility (mol/l) | 0.0000008 |
| Esol class | Poorly sol |
| Ali log s | -7.43 |
| Ali solubility (mg/ml) | 0.0000153 |
| Ali solubility (mol/l) | 3.71E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000309 |
| Silicos-it solubility (mol/l) | 0.00000074 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.46 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.691 |
| Logd | 4.529 |
| Logp | 5.881 |
| F (20%) | 0.018 |
| F (30%) | 0.653 |
| Mdck | 1.26E-05 |
| Ppb | 1.0046 |
| Vdss | 4.415 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.445 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.41 |
| Cl | 3.26 |
| T12 | 0.059 |
| H-ht | 0.938 |
| Dili | 0.81 |
| Roa | 0.098 |
| Fdamdd | 0.88 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.595 |
| Bcf | 2.78 |
| Igc50 | 4.041 |
| Lc50 | 5.954 |
| Lc50dm | 5.694 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.349 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.326 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.382 |
| Sr-are | 0.353 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.094 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.041 |
| Vol | 389.274 |
| Dense | 1.059 |
| Flex | 0.438 |
| 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 | 0.692 |
| Synth | 2.751 |
| Fsp3 | 0.5 |
| Mce-18 | 50.6 |
| Natural product-likeness | -1.573 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |