| General Information | |
|---|---|
| ZINC ID | ZINC000049784776 |
| Molecular Weight (Da) | 642 |
| SMILES | CC1(C)C[C@@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C27Cl3F6N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.394 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| LogP | 7.759 |
| Activity (Ki) in nM | 56.234 |
| 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 | 0.804 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.92 |
| Xlogp3 | 8.14 |
| Wlogp | 10.54 |
| Mlogp | 5.11 |
| Silicos-it log p | 8.41 |
| Consensus log p | 7.23 |
| Esol log s | -8.74 |
| Esol solubility (mg/ml) | 0.00000116 |
| Esol solubility (mol/l) | 1.80E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.5 |
| Ali solubility (mg/ml) | 0.0000002 |
| Ali solubility (mol/l) | 3.17E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.3 |
| Silicos-it solubility (mg/ml) | 3.20E-09 |
| Silicos-it solubility (mol/l) | 4.99E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.44 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.904 |
| Logd | 4.67 |
| Logp | 7.629 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 6.89E-06 |
| Ppb | 1.0151 |
| Vdss | 1.326 |
| Fu | 0.0072 |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.838 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.91 |
| T12 | 0.014 |
| H-ht | 0.959 |
| Dili | 0.936 |
| Roa | 0.1 |
| Fdamdd | 0.967 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.624 |
| Bcf | 3.267 |
| Igc50 | 5.134 |
| Lc50 | 7.179 |
| Lc50dm | 6.735 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.132 |
| Nr-ahr | 0.844 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.502 |
| Nr-er-lbd | 0.46 |
| Nr-ppar-gamma | 0.925 |
| Sr-are | 0.848 |
| Sr-atad5 | 0.069 |
| Sr-hse | 0.627 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.942 |
| Vol | 545.36 |
| Dense | 1.174 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.275 |
| Synth | 3.603 |
| Fsp3 | 0.333 |
| Mce-18 | 110.833 |
| Natural product-likeness | -0.335 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |