| General Information | |
|---|---|
| ZINC ID | ZINC000040878159 |
| Molecular Weight (Da) | 440 |
| SMILES | CC(C)(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C17Cl2F3N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.183 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.059 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 71.62 |
| 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 | 1.12542641 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.45 |
| Xlogp3 | 5.34 |
| Wlogp | 7.25 |
| Mlogp | 4.57 |
| Silicos-it log p | 4.62 |
| Consensus log p | 4.84 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 5.98E-04 |
| Esol solubility (mol/l) | 1.36E-06 |
| Esol class | Moderately |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 1.11E-04 |
| Ali solubility (mol/l) | 2.53E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.67 |
| Silicos-it solubility (mg/ml) | 9.50E-06 |
| Silicos-it solubility (mol/l) | 2.16E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| 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 | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.747 |
| Logd | 3.457 |
| Logp | 4.581 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.63E-05 |
| Ppb | 0.9897 |
| Vdss | 2.692 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.509 |
| Cyp1a2-sub | 0.888 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.782 |
| Cl | 2.185 |
| T12 | 0.024 |
| H-ht | 0.61 |
| Dili | 0.978 |
| Roa | 0.176 |
| Fdamdd | 0.468 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.194 |
| Bcf | 1.55 |
| Igc50 | 4.225 |
| Lc50 | 5.071 |
| Lc50dm | 5.933 |
| Nr-ar | 0.334 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.821 |
| Nr-aromatase | 0.694 |
| Nr-er | 0.395 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.691 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.869 |
| Sr-p53 | 0.114 |
| Vol | 371.521 |
| Dense | 1.182 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.711 |
| Fsp3 | 2.267 |
| Mce-18 | 0.235 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.519 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |