| General Information | |
|---|---|
| ZINC ID | ZINC000028569452 |
| Molecular Weight (Da) | 585 |
| SMILES | CC(=O)Nc1c(C(C)=O)c(=O)n(C[C@H]2CCCO2)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C29Cl3N3O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.332 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 39 |
| LogP | 6.194 |
| Activity (Ki) in nM | 1412.538 |
| 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 | 1.031 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.04 |
| Xlogp3 | 5.7 |
| Wlogp | 6.84 |
| Mlogp | 4.08 |
| Silicos-it log p | 7.27 |
| Consensus log p | 5.59 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 0.0000568 |
| Esol solubility (mol/l) | 9.71E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 0.0000254 |
| Ali solubility (mol/l) | 4.34E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.76 |
| Silicos-it solubility (mg/ml) | 1.02E-08 |
| Silicos-it solubility (mol/l) | 1.75E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.232 |
| Logd | 3.679 |
| Logp | 5.725 |
| F (20%) | 0.003 |
| F (30%) | 0.965 |
| Mdck | 1.17E-05 |
| Ppb | 1.002 |
| Vdss | 0.964 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.342 |
| Cyp1a2-sub | 0.481 |
| Cyp2c19-inh | 0.729 |
| Cyp2c19-sub | 0.069 |
| Cl | 1.821 |
| T12 | 0.033 |
| H-ht | 0.991 |
| Dili | 0.98 |
| Roa | 0.117 |
| Fdamdd | 0.553 |
| Skinsen | 0.169 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.719 |
| Bcf | 1.638 |
| Igc50 | 5.095 |
| Lc50 | 6.148 |
| Lc50dm | 6.23 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.828 |
| Nr-ahr | 0.943 |
| Nr-aromatase | 0.817 |
| Nr-er | 0.385 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.936 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.538 |
| Sr-hse | 0.917 |
| Sr-mmp | 0.914 |
| Sr-p53 | 0.982 |
| Vol | 546.868 |
| Dense | 1.066 |
| Flex | 0.226 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.246 |
| Synth | 3.229 |
| Fsp3 | 0.241 |
| Mce-18 | 99.889 |
| Natural product-likeness | -0.9 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |