| General Information | |
|---|---|
| ZINC ID | ZINC000028333383 |
| Molecular Weight (Da) | 440 |
| SMILES | CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl |
| Molecular Formula | C20Cl4N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.456 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 6.428 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 33.2 |
| 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 | 1.11187946 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.94 |
| Xlogp3 | 6.45 |
| Wlogp | 6.73 |
| Mlogp | 4.89 |
| Silicos-it log p | 6.63 |
| Consensus log p | 5.73 |
| Esol log s | -6.86 |
| Esol solubility (mg/ml) | 0.0000605 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 0.0000504 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.47 |
| Silicos-it solubility (mg/ml) | 0.00000015 |
| Silicos-it solubility (mol/l) | 3.41E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.41 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.169 |
| Logd | 3.305 |
| Logp | 5.774 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 100.54% |
| Vdss | 0.445 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.906 |
| Cyp1a2-sub | 0.844 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.093 |
| Cl | 5.627 |
| T12 | 0.031 |
| H-ht | 0.395 |
| Dili | 0.934 |
| Roa | 0.266 |
| Fdamdd | 0.14 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.049 |
| Bcf | 4.194 |
| Igc50 | 5.166 |
| Lc50 | 7.115 |
| Lc50dm | 6.335 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.587 |
| Nr-ahr | 0.595 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.505 |
| Nr-er-lbd | 0.835 |
| Nr-ppar-gamma | 0.705 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.426 |
| Sr-hse | 0.421 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.93 |
| Vol | 394.07 |
| Dense | 1.111 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.423 |
| Synth | 2.247 |
| Fsp3 | 0.1 |
| Mce-18 | 20 |
| Natural product-likeness | -1.177 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |