| General Information | |
|---|---|
| ZINC ID | ZINC000013680134 |
| Molecular Weight (Da) | 397 |
| SMILES | O=C1[C@@H](c2ccccc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl2N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.481 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 6.073 |
| Activity (Ki) in nM | 245.471 |
| Polar Surface Area (PSA) | 40.62 |
| 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 | 1.09550452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.53 |
| Xlogp3 | 5.39 |
| Wlogp | 4.62 |
| Mlogp | 4.71 |
| Silicos-it log p | 4.07 |
| Consensus log p | 4.46 |
| Esol log s | -5.99 |
| Esol solubility (mg/ml) | 0.000403 |
| Esol solubility (mol/l) | 0.00000101 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.0004 |
| Ali solubility (mol/l) | 0.00000101 |
| Ali class | Moderately |
| Silicos-it logsw | -7.64 |
| Silicos-it solubility (mg/ml) | 0.00000916 |
| Silicos-it solubility (mol/l) | 2.31E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.579 |
| Logd | 4.558 |
| Logp | 4.981 |
| F (20%) | 0.014 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.60% |
| Vdss | 0.397 |
| Fu | 1.10% |
| Cyp1a2-inh | 0.593 |
| Cyp1a2-sub | 0.154 |
| Cyp2c19-inh | 0.404 |
| Cyp2c19-sub | 0.089 |
| Cl | 4.637 |
| T12 | 0.616 |
| H-ht | 0.515 |
| Dili | 0.928 |
| Roa | 0.23 |
| Fdamdd | 0.828 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.059 |
| Respiratory | 0.1 |
| Bcf | 2.26 |
| Igc50 | 5.036 |
| Lc50 | 5.622 |
| Lc50dm | 6.144 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.718 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.858 |
| Nr-er-lbd | 0.379 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.428 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.851 |
| Vol | 378.541 |
| Dense | 1.046 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.51 |
| Synth | 2.148 |
| Fsp3 | 0 |
| Mce-18 | 22 |
| Natural product-likeness | -0.695 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |