| General Information | |
|---|---|
| ZINC ID | ZINC000028902997 |
| Molecular Weight (Da) | 459 |
| SMILES | CC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N |
| Molecular Formula | C23Cl3N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.052 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.225 |
| Activity (Ki) in nM | 28.8403 |
| Polar Surface Area (PSA) | 65.78 |
| 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 | 0.832 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.6 |
| Xlogp3 | 7.21 |
| Wlogp | 7.04 |
| Mlogp | 4.52 |
| Silicos-it log p | 6.94 |
| Consensus log p | 5.86 |
| Esol log s | -7.34 |
| Esol solubility (mg/ml) | 0.0000209 |
| Esol solubility (mol/l) | 4.56E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.41 |
| Ali solubility (mg/ml) | 0.00000177 |
| Ali solubility (mol/l) | 3.85E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.07 |
| Silicos-it solubility (mg/ml) | 0.00000003 |
| Silicos-it solubility (mol/l) | 8.51E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.98 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.159 |
| Logd | 4.636 |
| Logp | 6.422 |
| F (20%) | 0.004 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 101.55% |
| Vdss | 0.526 |
| Fu | 0.75% |
| Cyp1a2-inh | 0.917 |
| Cyp1a2-sub | 0.569 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.064 |
| Cl | 5.075 |
| T12 | 0.041 |
| H-ht | 0.858 |
| Dili | 0.967 |
| Roa | 0.195 |
| Fdamdd | 0.96 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.869 |
| Bcf | 3.709 |
| Igc50 | 5.2 |
| Lc50 | 7.296 |
| Lc50dm | 6.24 |
| Nr-ar | 0.365 |
| Nr-ar-lbd | 0.041 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.656 |
| Nr-er-lbd | 0.765 |
| Nr-ppar-gamma | 0.918 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.668 |
| Sr-mmp | 0.954 |
| Sr-p53 | 0.938 |
| Vol | 436.471 |
| Dense | 1.047 |
| Flex | 0.19 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.467 |
| Synth | 2.903 |
| Fsp3 | 0.174 |
| Mce-18 | 22 |
| Natural product-likeness | -0.892 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |