| General Information | |
|---|---|
| ZINC ID | ZINC000028568054 |
| Molecular Weight (Da) | 472 |
| SMILES | CC(=O)c1c(C)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O |
| Molecular Formula | C24Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.037 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 7.201 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 51.96 |
| 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 | 1.216 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.67 |
| Xlogp3 | 5.76 |
| Wlogp | 6.74 |
| Mlogp | 5.22 |
| Silicos-it log p | 7.44 |
| Consensus log p | 5.77 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.0000897 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -6.62 |
| Ali solubility (mg/ml) | 0.000113 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.26 |
| Silicos-it solubility (mg/ml) | 2.62E-08 |
| Silicos-it solubility (mol/l) | 5.56E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.658 |
| Logd | 3.839 |
| Logp | 6.144 |
| F (20%) | 0.003 |
| F (30%) | 0.007 |
| Mdck | 1.08E-05 |
| Ppb | 1.0079 |
| Vdss | 0.823 |
| Fu | 0.0102 |
| Cyp1a2-inh | 0.667 |
| Cyp1a2-sub | 0.344 |
| Cyp2c19-inh | 0.582 |
| Cyp2c19-sub | 0.063 |
| Cl | 3.77 |
| T12 | 0.016 |
| H-ht | 0.53 |
| Dili | 0.937 |
| Roa | 0.102 |
| Fdamdd | 0.301 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.695 |
| Respiratory | 0.195 |
| Bcf | 3.531 |
| Igc50 | 5.355 |
| Lc50 | 6.851 |
| Lc50dm | 6.443 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.234 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.773 |
| Nr-er | 0.383 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.41 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.474 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.916 |
| Vol | 443.004 |
| Dense | 1.061 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.311 |
| Synth | 2.492 |
| Fsp3 | 0.125 |
| Mce-18 | 26 |
| Natural product-likeness | -0.832 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |