| General Information | |
|---|---|
| ZINC ID | ZINC000040918655 |
| Molecular Weight (Da) | 481 |
| SMILES | O=C(Cc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 |
| Molecular Formula | C19Cl2F3N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.636 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.134 |
| Activity (Ki) in nM | 2.1878 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 1.012 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.46 |
| Xlogp3 | 4.08 |
| Wlogp | 5.56 |
| Mlogp | 3.51 |
| Silicos-it log p | 4 |
| Consensus log p | 4.12 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.00244 |
| Esol solubility (mol/l) | 0.00000508 |
| Esol class | Moderately |
| Ali log s | -5.17 |
| Ali solubility (mg/ml) | 0.00324 |
| Ali solubility (mol/l) | 0.00000672 |
| Ali class | Moderately |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 0.0000558 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.34 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.148 |
| Logd | 4.025 |
| Logp | 4.351 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 98.29% |
| Vdss | 1.269 |
| Fu | 1.80% |
| Cyp1a2-inh | 0.388 |
| Cyp1a2-sub | 0.852 |
| Cyp2c19-inh | 0.957 |
| Cyp2c19-sub | 0.748 |
| Cl | 8.539 |
| T12 | 0.037 |
| H-ht | 0.969 |
| Dili | 0.981 |
| Roa | 0.287 |
| Fdamdd | 0.809 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.124 |
| Bcf | 1.485 |
| Igc50 | 3.732 |
| Lc50 | 4.872 |
| Lc50dm | 4.516 |
| Nr-ar | 0.48 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.174 |
| Nr-aromatase | 0.074 |
| Nr-er | 0.298 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.471 |
| Sr-p53 | 0.084 |
| Vol | 408.554 |
| Dense | 1.175 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.662 |
| Synth | 2.296 |
| Fsp3 | 0.316 |
| Mce-18 | 53.36 |
| Natural product-likeness | -1.771 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |