| General Information | |
|---|---|
| ZINC ID | ZINC000028567955 |
| Molecular Weight (Da) | 545 |
| SMILES | COCC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C26Cl3N3O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.531 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 5.572 |
| Activity (Ki) in nM | 3235.937 |
| Polar Surface Area (PSA) | 90.29 |
| 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 | 0.972 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.5 |
| Xlogp3 | 5.18 |
| Wlogp | 5.82 |
| Mlogp | 3.51 |
| Silicos-it log p | 6.56 |
| Consensus log p | 4.91 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 0.000184 |
| Esol solubility (mol/l) | 0.00000033 |
| Esol class | Poorly sol |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.000082 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.32 |
| Silicos-it solubility (mg/ml) | 2.63E-08 |
| Silicos-it solubility (mol/l) | 4.82E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.591 |
| Logd | 3.658 |
| Logp | 5.269 |
| F (20%) | 0.003 |
| F (30%) | 0.04 |
| Mdck | 1.52E-05 |
| Ppb | 0.9977 |
| Vdss | 0.639 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.594 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.07 |
| Cl | 2.42 |
| T12 | 0.09 |
| H-ht | 0.795 |
| Dili | 0.962 |
| Roa | 0.062 |
| Fdamdd | 0.116 |
| Skinsen | 0.22 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.394 |
| Bcf | 2.581 |
| Igc50 | 4.913 |
| Lc50 | 6.208 |
| Lc50dm | 6.067 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.389 |
| Nr-ahr | 0.934 |
| Nr-aromatase | 0.59 |
| Nr-er | 0.354 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.731 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.589 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.949 |
| Vol | 503.537 |
| Dense | 1.078 |
| Flex | 0.269 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.3 |
| Synth | 2.649 |
| Fsp3 | 0.154 |
| Mce-18 | 27 |
| Natural product-likeness | -1.091 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |