| General Information | |
|---|---|
| ZINC ID | ZINC000040880257 |
| Molecular Weight (Da) | 419 |
| SMILES | COc1ccc(S(=O)(=O)C(C)(C)C(=O)Nc2cnc3ccccc3c2)c(Cl)c1 |
| Molecular Formula | C20Cl1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.789 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.623 |
| Activity (Ki) in nM | 147.911 |
| Polar Surface Area (PSA) | 93.74 |
| 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 | 1.00300335 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.33 |
| Xlogp3 | 4.07 |
| Wlogp | 4.98 |
| Mlogp | 2.46 |
| Silicos-it log p | 3.43 |
| Consensus log p | 3.45 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 3.93E-03 |
| Esol solubility (mol/l) | 9.37E-06 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 7.57E-04 |
| Ali solubility (mol/l) | 1.81E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 1.02E-05 |
| Silicos-it solubility (mol/l) | 2.43E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| 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 | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.918 |
| Logd | 3.156 |
| Logp | 3.507 |
| F (20%) | 0.001 |
| F (30%) | 0.007 |
| Mdck | 1.91E-05 |
| Ppb | 0.9731 |
| Vdss | 0.511 |
| Fu | 0.0145 |
| Cyp1a2-inh | 0.46 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.85 |
| Cl | 2.881 |
| T12 | 0.1 |
| H-ht | 0.719 |
| Dili | 0.976 |
| Roa | 0.098 |
| Fdamdd | 0.91 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.036 |
| Bcf | 0.942 |
| Igc50 | 3.858 |
| Lc50 | 4.619 |
| Lc50dm | 4.629 |
| Nr-ar | 0.185 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.7 |
| Sr-atad5 | 0.058 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.613 |
| Sr-p53 | 0.163 |
| Vol | 395.953 |
| Dense | 1.056 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.674 |
| Fsp3 | 2.372 |
| Mce-18 | 0.2 |
| Natural product-likeness | 22 |
| Alarm nmr | -1.43 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |