| General Information | |
|---|---|
| ZINC ID | ZINC000101311403 |
| Molecular Weight (Da) | 563 |
| SMILES | O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1C[C@H]2[C@H](NS(=O)(=O)C(F)(F)F)[C@H]2C1 |
| Molecular Formula | C18Cl1F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.3 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 3.624 |
| Activity (Ki) in nM | 1.514 |
| Polar Surface Area (PSA) | 142.83 |
| 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 | 0.921 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.03 |
| Xlogp3 | 3.04 |
| Wlogp | 6.91 |
| Mlogp | 2.05 |
| Silicos-it log p | 1.14 |
| Consensus log p | 3.04 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 0.00508 |
| Esol solubility (mol/l) | 0.00000902 |
| Esol class | Moderately |
| Ali log s | -5.71 |
| Ali solubility (mg/ml) | 0.00111 |
| Ali solubility (mol/l) | 0.00000197 |
| Ali class | Moderately |
| Silicos-it logsw | -6.29 |
| Silicos-it solubility (mg/ml) | 0.000285 |
| Silicos-it solubility (mol/l) | 0.0000005 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.58 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.792 |
| Logd | 3.341 |
| Logp | 4.324 |
| F (20%) | 0.006 |
| F (30%) | 0.004 |
| Mdck | 8.64E-05 |
| Ppb | 0.9864 |
| Vdss | 0.457 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.197 |
| Cyp1a2-sub | 0.276 |
| Cyp2c19-inh | 0.597 |
| Cyp2c19-sub | 0.919 |
| Cl | 1.795 |
| T12 | 0.037 |
| H-ht | 0.968 |
| Dili | 0.998 |
| Roa | 0.159 |
| Fdamdd | 0.984 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.957 |
| Bcf | 0.486 |
| Igc50 | 4.131 |
| Lc50 | 4.079 |
| Lc50dm | 5.238 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.272 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.055 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.553 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.692 |
| Sr-p53 | 0.003 |
| Vol | 439.583 |
| Dense | 1.278 |
| Flex | 0.28 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.54 |
| Synth | 3.821 |
| Fsp3 | 0.333 |
| Mce-18 | 112.75 |
| Natural product-likeness | -1.28 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |