| General Information | |
|---|---|
| ZINC ID | ZINC000040422230 |
| Molecular Weight (Da) | 495 |
| SMILES | O=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 |
| Molecular Formula | C20Cl2F3N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.237 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.59 |
| Activity (Ki) in nM | 0.5012 |
| 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 | 0.847 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.9 |
| Xlogp3 | 4.37 |
| Wlogp | 5.95 |
| Mlogp | 3.73 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.27 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.00161 |
| Esol solubility (mol/l) | 0.00000325 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 0.00167 |
| Ali solubility (mol/l) | 0.00000336 |
| Ali class | Moderately |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 0.0000234 |
| Silicos-it solubility (mol/l) | 4.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.96 |
| Logd | 4.227 |
| Logp | 4.542 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 98.54% |
| Vdss | 1.039 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.402 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.432 |
| Cl | 6.148 |
| T12 | 0.021 |
| H-ht | 0.963 |
| Dili | 0.941 |
| Roa | 0.694 |
| Fdamdd | 0.843 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.237 |
| Bcf | 1.635 |
| Igc50 | 4.138 |
| Lc50 | 5.115 |
| Lc50dm | 5.51 |
| Nr-ar | 0.211 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.168 |
| Nr-aromatase | 0.176 |
| Nr-er | 0.343 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.859 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.478 |
| Sr-p53 | 0.315 |
| Vol | 425.85 |
| Dense | 1.16 |
| Flex | 0.333 |
| 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 | 0.615 |
| Synth | 2.236 |
| Fsp3 | 0.35 |
| Mce-18 | 52.815 |
| Natural product-likeness | -1.639 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |