| General Information | |
|---|---|
| ZINC ID | ZINC000028704982 |
| Molecular Weight (Da) | 528 |
| SMILES | C[C@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C23Cl4N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.023 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 7.367 |
| Activity (Ki) in nM | 616.595 |
| Polar Surface Area (PSA) | 78.34 |
| 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 | 0.984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.46 |
| Xlogp3 | 7.26 |
| Wlogp | 7.95 |
| Mlogp | 5.31 |
| Silicos-it log p | 6.79 |
| Consensus log p | 6.15 |
| Esol log s | -7.64 |
| Esol solubility (mg/ml) | 0.000012 |
| Esol solubility (mol/l) | 2.27E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.73 |
| Ali solubility (mg/ml) | 0.00000098 |
| Ali solubility (mol/l) | 1.86E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.64 |
| Silicos-it solubility (mg/ml) | 1.22E-08 |
| Silicos-it solubility (mol/l) | 2.31E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.466 |
| Logd | 3.454 |
| Logp | 6.64 |
| F (20%) | 0.002 |
| F (30%) | 0.248 |
| Mdck | 9.94E-06 |
| Ppb | 1.0144 |
| Vdss | 0.588 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.749 |
| Cyp1a2-sub | 0.718 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.071 |
| Cl | 5.443 |
| T12 | 0.009 |
| H-ht | 0.503 |
| Dili | 0.978 |
| Roa | 0.556 |
| Fdamdd | 0.982 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.029 |
| Bcf | 3.143 |
| Igc50 | 5.411 |
| Lc50 | 6.386 |
| Lc50dm | 6.19 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.012 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.461 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.758 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.384 |
| Vol | 470.621 |
| Dense | 1.118 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.341 |
| Synth | 3.185 |
| Fsp3 | 0.174 |
| Mce-18 | 44 |
| Natural product-likeness | -1.248 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |