| General Information | |
|---|---|
| ZINC ID | ZINC000049757071 |
| Molecular Weight (Da) | 565 |
| SMILES | O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CC(CCNS(=O)(=O)C(F)(F)F)C1 |
| Molecular Formula | C18Cl1F4N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.59 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 4.139 |
| Activity (Ki) in nM | 91.201 |
| 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 | 0.811 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.32 |
| Xlogp3 | 3.3 |
| Wlogp | 7.3 |
| Mlogp | 2.05 |
| Silicos-it log p | 1.87 |
| Consensus log p | 3.37 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.0046 |
| Esol solubility (mol/l) | 0.00000815 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000598 |
| Ali solubility (mol/l) | 0.00000106 |
| Ali class | Moderately |
| Silicos-it logsw | -7.01 |
| Silicos-it solubility (mg/ml) | 0.000055 |
| Silicos-it solubility (mol/l) | 9.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.4 |
| 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 | 2 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.061 |
| Logd | 2.662 |
| Logp | 4.171 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 3.71E-05 |
| Ppb | 0.9787 |
| Vdss | 0.487 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.543 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.835 |
| Cl | 1.797 |
| T12 | 0.023 |
| H-ht | 0.982 |
| Dili | 0.997 |
| Roa | 0.352 |
| Fdamdd | 0.988 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.829 |
| Bcf | 0.619 |
| Igc50 | 3.725 |
| Lc50 | 4.061 |
| Lc50dm | 5.355 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.073 |
| Nr-aromatase | 0.326 |
| Nr-er | 0.118 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.648 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.602 |
| Sr-p53 | 0.003 |
| Vol | 448.139 |
| Dense | 1.259 |
| Flex | 0.409 |
| 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 | 0.493 |
| Synth | 2.816 |
| Fsp3 | 0.333 |
| Mce-18 | 63 |
| Natural product-likeness | -1.527 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |