| General Information | |
|---|---|
| ZINC ID | ZINC000049756321 |
| Molecular Weight (Da) | 593 |
| SMILES | C[C@H]1C[C@@H](CNS(=O)(=O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |
| Molecular Formula | C20Cl1F4N2O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.707 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 4.967 |
| Activity (Ki) in nM | 7.943 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.87360423 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.72 |
| Xlogp3 | 4.09 |
| Wlogp | 8.08 |
| Mlogp | 2.49 |
| Silicos-it log p | 2.05 |
| Consensus log p | 3.89 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000914 |
| Esol solubility (mol/l) | 0.00000154 |
| Esol class | Moderately |
| Ali log s | -6.79 |
| Ali solubility (mg/ml) | 0.0000951 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 0.0000307 |
| Silicos-it solubility (mol/l) | 5.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.01 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.737 |
| Logd | 3.288 |
| Logp | 4.724 |
| F (20%) | 0.007 |
| F (30%) | 0.013 |
| Mdck | 6.95E-05 |
| Ppb | 0.9878 |
| Vdss | 0.4 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.187 |
| Cyp1a2-sub | 0.626 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.865 |
| Cl | 1.852 |
| T12 | 0.028 |
| H-ht | 0.983 |
| Dili | 0.997 |
| Roa | 0.142 |
| Fdamdd | 0.993 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.963 |
| Bcf | 0.493 |
| Igc50 | 3.822 |
| Lc50 | 3.929 |
| Lc50dm | 5.165 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.039 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.111 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.685 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.403 |
| Sr-p53 | 0.002 |
| Vol | 482.731 |
| Dense | 1.226 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.492 |
| Synth | 3.621 |
| Fsp3 | 0.4 |
| Mce-18 | 97.357 |
| Natural product-likeness | -1.284 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |