| General Information | |
|---|---|
| ZINC ID | ZINC000040949797 |
| Molecular Weight (Da) | 441 |
| SMILES | CC(C)(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 |
| Molecular Formula | C20Cl2N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.738 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.071 |
| Activity (Ki) in nM | 2.8184 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.813 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.55 |
| Xlogp3 | 4.12 |
| Wlogp | 4.12 |
| Mlogp | 3.14 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.66 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.00306 |
| Esol solubility (mol/l) | 0.00000693 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 0.0027 |
| Ali solubility (mol/l) | 0.00000611 |
| Ali class | Moderately |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 0.000137 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.07 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.449 |
| Logd | 4.148 |
| Logp | 4.296 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.85% |
| Vdss | 0.98 |
| Fu | 2.26% |
| Cyp1a2-inh | 0.325 |
| Cyp1a2-sub | 0.836 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.92 |
| Cl | 3.522 |
| T12 | 0.049 |
| H-ht | 0.905 |
| Dili | 0.969 |
| Roa | 0.224 |
| Fdamdd | 0.348 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.067 |
| Bcf | 1.068 |
| Igc50 | 3.862 |
| Lc50 | 4.491 |
| Lc50dm | 3.744 |
| Nr-ar | 0.359 |
| Nr-ar-lbd | 0.187 |
| Nr-ahr | 0.067 |
| Nr-aromatase | 0.05 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.628 |
| Sr-p53 | 0.024 |
| Vol | 407.647 |
| Dense | 1.08 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.725 |
| Synth | 2.24 |
| Fsp3 | 0.35 |
| Mce-18 | 50.519 |
| Natural product-likeness | -1.705 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |