| General Information | |
|---|---|
| ZINC ID | ZINC000029054861 |
| Molecular Weight (Da) | 528 |
| SMILES | O=S(=O)(c1cc2c(cc1F)O[C@@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 |
| Molecular Formula | C23Cl2F2N1O5S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.154 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 5.505 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 73.45 |
| 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 | 0.97 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.94 |
| Xlogp3 | 4.98 |
| Wlogp | 6.4 |
| Mlogp | 4.09 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.94 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 0.00022 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 0.000289 |
| Ali solubility (mol/l) | 0.00000054 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 0.00000072 |
| Silicos-it solubility (mol/l) | 1.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.761 |
| Logd | 3.755 |
| Logp | 5.061 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.66% |
| Vdss | 0.661 |
| Fu | 1.90% |
| Cyp1a2-inh | 0.158 |
| Cyp1a2-sub | 0.1 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.547 |
| Cl | 5.583 |
| T12 | 0.119 |
| H-ht | 0.968 |
| Dili | 0.991 |
| Roa | 0.342 |
| Fdamdd | 0.899 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.218 |
| Bcf | 2.276 |
| Igc50 | 5.018 |
| Lc50 | 7.566 |
| Lc50dm | 7.748 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.695 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.377 |
| Nr-er-lbd | 0.506 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.836 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.691 |
| Vol | 455.868 |
| Dense | 1.156 |
| Flex | 0.133 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.479 |
| Synth | 3.182 |
| Fsp3 | 0.217 |
| Mce-18 | 104.071 |
| Natural product-likeness | -1.308 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |