| General Information | |
|---|---|
| ZINC ID | ZINC000101311384 |
| Molecular Weight (Da) | 579 |
| SMILES | O=S(=O)(N[C@H]1CC[C@@H](NS(=O)(=O)C(F)(F)F)CC1)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |
| Molecular Formula | C19Cl1F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.533 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 4.994 |
| Activity (Ki) in nM | 234.423 |
| Polar Surface Area (PSA) | 151.62 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.85019326 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.27 |
| Xlogp3 | 4.06 |
| Wlogp | 8.26 |
| Mlogp | 2.27 |
| Silicos-it log p | 1.88 |
| Consensus log p | 3.75 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.00112 |
| Esol solubility (mol/l) | 0.00000193 |
| Esol class | Moderately |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000652 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.000018 |
| Silicos-it solubility (mol/l) | 3.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.95 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.831 |
| Logd | 2.535 |
| Logp | 4.586 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 9.10E-05 |
| Ppb | 0.9794 |
| Vdss | 0.477 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.184 |
| Cyp1a2-sub | 0.339 |
| Cyp2c19-inh | 0.714 |
| Cyp2c19-sub | 0.874 |
| Cl | 1.594 |
| T12 | 0.012 |
| H-ht | 0.925 |
| Dili | 0.995 |
| Roa | 0.172 |
| Fdamdd | 0.987 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.894 |
| Bcf | 0.274 |
| Igc50 | 2.935 |
| Lc50 | 3.565 |
| Lc50dm | 4.998 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.206 |
| Nr-er | 0.138 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.646 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.492 |
| Sr-p53 | 0.005 |
| Vol | 465.435 |
| Dense | 1.242 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.485 |
| Synth | 2.755 |
| Fsp3 | 0.368 |
| Mce-18 | 68.923 |
| Natural product-likeness | -1.333 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |