| General Information | |
|---|---|
| ZINC ID | ZINC000049756347 |
| Molecular Weight (Da) | 609 |
| SMILES | O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC(CO)(CNS(=O)(=O)C(F)(F)F)CC1 |
| Molecular Formula | C20Cl1F4N2O7S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.462 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 3.772 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 163.06 |
| 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 | 0.94178938 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.73 |
| Xlogp3 | 2.83 |
| Wlogp | 7.06 |
| Mlogp | 1.71 |
| Silicos-it log p | 1.85 |
| Consensus log p | 3.24 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 5.49E-03 |
| Esol solubility (mol/l) | 9.02E-06 |
| Esol class | Moderately |
| Ali log s | -5.91 |
| Ali solubility (mg/ml) | 7.46E-04 |
| Ali solubility (mol/l) | 1.22E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.16 |
| Silicos-it solubility (mg/ml) | 4.24E-05 |
| Silicos-it solubility (mol/l) | 6.97E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.994 |
| Logd | 2.545 |
| Logp | 3.564 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 3.20E-05 |
| Ppb | 0.9691 |
| Vdss | 0.522 |
| Fu | 0.0247 |
| Cyp1a2-inh | 0.237 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.576 |
| Cyp2c19-sub | 0.593 |
| Cl | 2.331 |
| T12 | 0.029 |
| H-ht | 0.98 |
| Dili | 0.995 |
| Roa | 0.08 |
| Fdamdd | 0.98 |
| Skinsen | 0.013 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.796 |
| Bcf | 0.048 |
| Igc50 | 2.381 |
| Lc50 | 3.616 |
| Lc50dm | 4.69 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.077 |
| Nr-aromatase | 0.174 |
| Nr-er | 0.089 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.694 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.446 |
| Sr-p53 | 0.004 |
| Vol | 491.522 |
| Dense | 1.237 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.439 |
| Fsp3 | 3.02 |
| Mce-18 | 0.4 |
| Natural product-likeness | 70.714 |
| Alarm nmr | -1.352 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |