| General Information | |
|---|---|
| ZINC ID | ZINC000028343548 |
| Molecular Weight (Da) | 484 |
| SMILES | NC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1 |
| Molecular Formula | C25Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.308 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 7.218 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 65.21 |
| 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 | 1.013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.42 |
| Xlogp3 | 6.7 |
| Wlogp | 6.9 |
| Mlogp | 5.05 |
| Silicos-it log p | 7.09 |
| Consensus log p | 5.83 |
| Esol log s | -7.22 |
| Esol solubility (mg/ml) | 0.0000292 |
| Esol solubility (mol/l) | 6.03E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.87 |
| Ali solubility (mg/ml) | 0.00000648 |
| Ali solubility (mol/l) | 1.34E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11 |
| Silicos-it solubility (mg/ml) | 4.86E-09 |
| Silicos-it solubility (mol/l) | 1.00E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.547 |
| Logd | 3.967 |
| Logp | 6.605 |
| F (20%) | 0.026 |
| F (30%) | 0.282 |
| Mdck | - |
| Ppb | 102.26% |
| Vdss | 0.636 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.889 |
| Cyp1a2-sub | 0.207 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.054 |
| Cl | 6.006 |
| T12 | 0.016 |
| H-ht | 0.23 |
| Dili | 0.974 |
| Roa | 0.153 |
| Fdamdd | 0.221 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.019 |
| Bcf | 4.088 |
| Igc50 | 5.372 |
| Lc50 | 7.36 |
| Lc50dm | 6.288 |
| Nr-ar | 0.134 |
| Nr-ar-lbd | 0.068 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.687 |
| Nr-er-lbd | 0.464 |
| Nr-ppar-gamma | 0.345 |
| Sr-are | 0.934 |
| Sr-atad5 | 0.481 |
| Sr-hse | 0.216 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.898 |
| Vol | 457.663 |
| Dense | 1.053 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.319 |
| Synth | 2.215 |
| Fsp3 | 0.04 |
| Mce-18 | 23 |
| Natural product-likeness | -0.868 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |