| General Information | |
|---|---|
| ZINC ID | ZINC000049802248 |
| Molecular Weight (Da) | 574 |
| SMILES | CC1(C)C[C@H](NC(=O)C[C@@H](O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C26Cl3F3N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.054 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 37 |
| LogP | 6.895 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 0.663 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.86 |
| Xlogp3 | 7.2 |
| Wlogp | 8.34 |
| Mlogp | 4.65 |
| Silicos-it log p | 7.57 |
| Consensus log p | 6.32 |
| Esol log s | -7.83 |
| Esol solubility (mg/ml) | 0.00000845 |
| Esol solubility (mol/l) | 1.47E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.00000172 |
| Ali solubility (mol/l) | 0 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.51 |
| Silicos-it solubility (mg/ml) | 1.79E-08 |
| Silicos-it solubility (mol/l) | 3.11E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.776 |
| Logd | 4.349 |
| Logp | 6.701 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.05E-05 |
| Ppb | 1.0082 |
| Vdss | 0.839 |
| Fu | 0.0077 |
| Cyp1a2-inh | 0.353 |
| Cyp1a2-sub | 0.648 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.074 |
| Cl | 5.612 |
| T12 | 0.012 |
| H-ht | 0.989 |
| Dili | 0.875 |
| Roa | 0.095 |
| Fdamdd | 0.989 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.349 |
| Bcf | 2.956 |
| Igc50 | 5.006 |
| Lc50 | 7.218 |
| Lc50dm | 7.004 |
| Nr-ar | 0.056 |
| Nr-ar-lbd | 0.14 |
| Nr-ahr | 0.861 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.373 |
| Nr-er-lbd | 0.492 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.754 |
| Sr-atad5 | 0.389 |
| Sr-hse | 0.806 |
| Sr-mmp | 0.918 |
| Sr-p53 | 0.948 |
| Vol | 509.862 |
| Dense | 1.122 |
| Flex | 0.292 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.333 |
| Synth | 3.676 |
| Fsp3 | 0.308 |
| Mce-18 | 95.294 |
| Natural product-likeness | -0.298 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |