| General Information | |
|---|---|
| ZINC ID | ZINC000013680170 |
| Molecular Weight (Da) | 482 |
| SMILES | O=C1[C@H](c2ccccc2)N(c2ccc(Cl)c(Cl)c2)C(=S)N1c1ccc(Cl)c(Cl)c1 |
| Molecular Formula | C21Cl4N2O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.082 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 8.3 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 55.64 |
| 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 | 1.21579682 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.96 |
| Xlogp3 | 7.24 |
| Wlogp | 6.09 |
| Mlogp | 5.7 |
| Silicos-it log p | 6.79 |
| Consensus log p | 5.96 |
| Esol log s | -7.65 |
| Esol solubility (mg/ml) | 0.0000107 |
| Esol solubility (mol/l) | 2.23E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.23 |
| Ali solubility (mg/ml) | 0.00000282 |
| Ali solubility (mol/l) | 5.85E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.99 |
| Silicos-it solubility (mg/ml) | 0.00000049 |
| Silicos-it solubility (mol/l) | 1.02E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.1 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.269 |
| Logd | 5.334 |
| Logp | 6.107 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 100.32% |
| Vdss | 1.213 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.896 |
| Cyp1a2-sub | 0.17 |
| Cyp2c19-inh | 0.754 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.212 |
| T12 | 0.381 |
| H-ht | 0.25 |
| Dili | 0.961 |
| Roa | 0.967 |
| Fdamdd | 0.988 |
| Skinsen | 0.12 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.081 |
| Bcf | 3.627 |
| Igc50 | 5.673 |
| Lc50 | 6.873 |
| Lc50dm | 6.528 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.698 |
| Nr-ahr | 0.678 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.811 |
| Nr-er-lbd | 0.927 |
| Nr-ppar-gamma | 0.918 |
| Sr-are | 0.966 |
| Sr-atad5 | 0.438 |
| Sr-hse | 0.704 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.927 |
| Vol | 418.682 |
| Dense | 1.146 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.3 |
| Synth | 2.484 |
| Fsp3 | 0 |
| Mce-18 | 24 |
| Natural product-likeness | -0.933 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |