| General Information | |
|---|---|
| ZINC ID | ZINC000095563650 |
| Molecular Weight (Da) | 427 |
| SMILES | CC(C)(C)C(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCOC2 |
| Molecular Formula | C20F3N1O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.897 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.954 |
| Activity (Ki) in nM | 933.254 |
| Polar Surface Area (PSA) | 92.87 |
| 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 | 1.01179647 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.25 |
| Xlogp3 | 5.31 |
| Wlogp | 6.12 |
| Mlogp | 2.33 |
| Silicos-it log p | 5.87 |
| Consensus log p | 4.58 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 9.48E-04 |
| Esol solubility (mol/l) | 2.22E-06 |
| Esol class | Moderately |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 4.16E-05 |
| Ali solubility (mol/l) | 9.74E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.44 |
| Silicos-it solubility (mg/ml) | 1.56E-04 |
| Silicos-it solubility (mol/l) | 3.65E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.051 |
| Logd | 4.128 |
| Logp | 5.431 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 1.95E-05 |
| Ppb | 0.9954 |
| Vdss | 1.723 |
| Fu | 0.0067 |
| Cyp1a2-inh | 0.507 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.289 |
| Cl | 3.385 |
| T12 | 0.04 |
| H-ht | 0.982 |
| Dili | 0.978 |
| Roa | 0.676 |
| Fdamdd | 0.177 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.353 |
| Bcf | 1.501 |
| Igc50 | 4.157 |
| Lc50 | 5.746 |
| Lc50dm | 5.474 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.431 |
| Nr-ahr | 0.957 |
| Nr-aromatase | 0.959 |
| Nr-er | 0.679 |
| Nr-er-lbd | 0.755 |
| Nr-ppar-gamma | 0.972 |
| Sr-are | 0.723 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.886 |
| Vol | 393.221 |
| Dense | 1.086 |
| Flex | 18 |
| Nstereo | 0.389 |
| 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 | 0.681 |
| Fsp3 | 2.706 |
| Mce-18 | 0.4 |
| Natural product-likeness | 50.929 |
| Alarm nmr | -1.437 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |