| General Information | |
|---|---|
| ZINC ID | ZINC000049784964 |
| Molecular Weight (Da) | 556 |
| SMILES | CCc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1 |
| Molecular Formula | C28Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 147.92 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 37 |
| LogP | 7.298 |
| Activity (Ki) in nM | 2.0893 |
| Polar Surface Area (PSA) | 79.9 |
| 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 | 0.792 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.47 |
| Xlogp3 | 7.34 |
| Wlogp | 7.37 |
| Mlogp | 4.83 |
| Silicos-it log p | 7.88 |
| Consensus log p | 6.38 |
| Esol log s | -7.97 |
| Esol solubility (mg/ml) | 0.00000589 |
| Esol solubility (mol/l) | 1.06E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.85 |
| Ali solubility (mg/ml) | 0.00000079 |
| Ali solubility (mol/l) | 1.43E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.91 |
| Silicos-it solubility (mg/ml) | 6.81E-10 |
| Silicos-it solubility (mol/l) | 1.22E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| 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 | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.886 |
| Logd | 5.307 |
| Logp | 7.807 |
| F (20%) | 0.001 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 100.95% |
| Vdss | 1.343 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.619 |
| Cyp1a2-sub | 0.476 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.061 |
| Cl | 2.533 |
| T12 | 0.012 |
| H-ht | 0.943 |
| Dili | 0.973 |
| Roa | 0.223 |
| Fdamdd | 0.985 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.134 |
| Bcf | 3.143 |
| Igc50 | 5.154 |
| Lc50 | 7.064 |
| Lc50dm | 6.078 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.863 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.371 |
| Nr-er-lbd | 0.635 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.063 |
| Sr-hse | 0.583 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.908 |
| Vol | 525.625 |
| Dense | 1.054 |
| Flex | 0.207 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.264 |
| Synth | 3.435 |
| Fsp3 | 0.25 |
| Mce-18 | 98.314 |
| Natural product-likeness | -0.764 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |