| General Information | |
|---|---|
| ZINC ID | ZINC000095560600 |
| Molecular Weight (Da) | 411 |
| SMILES | CC(C)(C)C(=O)c1c(NC(=O)c2ccccc2C(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C20F3N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.297 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.776 |
| Activity (Ki) in nM | 891.251 |
| Polar Surface Area (PSA) | 83.64 |
| 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 | 0.94552534 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.06 |
| Xlogp3 | 5.01 |
| Wlogp | 6.13 |
| Mlogp | 3.16 |
| Silicos-it log p | 6.32 |
| Consensus log p | 4.74 |
| Esol log s | -5.44 |
| Esol solubility (mg/ml) | 1.49E-03 |
| Esol solubility (mol/l) | 3.61E-06 |
| Esol class | Moderately |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 1.28E-04 |
| Ali solubility (mol/l) | 3.12E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.71 |
| Silicos-it solubility (mg/ml) | 7.99E-05 |
| Silicos-it solubility (mol/l) | 1.94E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.639 |
| Logd | 4.013 |
| Logp | 4.764 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | 1.65E-05 |
| Ppb | 0.9886 |
| Vdss | 1.426 |
| Fu | 0.0074 |
| Cyp1a2-inh | 0.547 |
| Cyp1a2-sub | 0.822 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.388 |
| Cl | 1.972 |
| T12 | 0.02 |
| H-ht | 0.94 |
| Dili | 0.972 |
| Roa | 0.68 |
| Fdamdd | 0.079 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.354 |
| Bcf | 1.227 |
| Igc50 | 4.34 |
| Lc50 | 5.946 |
| Lc50dm | 5.937 |
| Nr-ar | 0.062 |
| Nr-ar-lbd | 0.44 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.799 |
| Nr-er-lbd | 0.747 |
| Nr-ppar-gamma | 0.981 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.038 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.76 |
| Vol | 384.431 |
| Dense | 1.069 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.696 |
| Fsp3 | 2.661 |
| Mce-18 | 0.4 |
| Natural product-likeness | 50.929 |
| Alarm nmr | -1.508 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |