| General Information | |
|---|---|
| ZINC ID | ZINC000028567962 |
| Molecular Weight (Da) | 516 |
| SMILES | CC(=O)Nc1c(N(C)C)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C25Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.104 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.257 |
| Activity (Ki) in nM | 2511.886 |
| Polar Surface Area (PSA) | 67.23 |
| 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 | 0.962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.72 |
| Xlogp3 | 5.18 |
| Wlogp | 6.06 |
| Mlogp | 4.45 |
| Silicos-it log p | 5.84 |
| Consensus log p | 5.05 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.000183 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 0.000237 |
| Ali solubility (mol/l) | 0.00000045 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.98 |
| Silicos-it solubility (mg/ml) | 5.39E-08 |
| Silicos-it solubility (mol/l) | 1.04E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.595 |
| Logd | 4.024 |
| Logp | 5.91 |
| F (20%) | 0.005 |
| F (30%) | 0.003 |
| Mdck | 1.30E-05 |
| Ppb | 0.9828 |
| Vdss | 0.483 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.795 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.216 |
| Cl | 3.114 |
| T12 | 0.094 |
| H-ht | 0.881 |
| Dili | 0.951 |
| Roa | 0.045 |
| Fdamdd | 0.063 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.794 |
| Bcf | 3.405 |
| Igc50 | 4.961 |
| Lc50 | 6.629 |
| Lc50dm | 6.358 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.675 |
| Nr-ahr | 0.965 |
| Nr-aromatase | 0.545 |
| Nr-er | 0.482 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.266 |
| Sr-hse | 0.497 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.958 |
| Vol | 482.293 |
| Dense | 1.066 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 6 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.349 |
| Synth | 2.664 |
| Fsp3 | 0.16 |
| Mce-18 | 27 |
| Natural product-likeness | -1.013 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |