| General Information | |
|---|---|
| ZINC ID | ZINC000028527173 |
| Molecular Weight (Da) | 510 |
| SMILES | COc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2)c1 |
| Molecular Formula | C22N1O7S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.893 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 3.314 |
| Activity (Ki) in nM | 0.603 |
| Polar Surface Area (PSA) | 148.82 |
| 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 | 0.94771039 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 2.22 |
| Xlogp3 | 2.79 |
| Wlogp | 5.89 |
| Mlogp | 2.46 |
| Silicos-it log p | 1.97 |
| Consensus log p | 3.07 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 1.19E-02 |
| Esol solubility (mol/l) | 2.33E-05 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 1.37E-03 |
| Ali solubility (mol/l) | 2.68E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 4.87E-06 |
| Silicos-it solubility (mol/l) | 9.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.43 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.317 |
| Logd | 2.187 |
| Logp | 2.661 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.17E-05 |
| Ppb | 0.9721 |
| Vdss | 0.294 |
| Fu | 0.0174 |
| Cyp1a2-inh | 0.074 |
| Cyp1a2-sub | 0.285 |
| Cyp2c19-inh | 0.366 |
| Cyp2c19-sub | 0.931 |
| Cl | 1.116 |
| T12 | 0.032 |
| H-ht | 0.969 |
| Dili | 0.999 |
| Roa | 0.016 |
| Fdamdd | 0.989 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.002 |
| Bcf | 0.137 |
| Igc50 | 3.244 |
| Lc50 | 3.544 |
| Lc50dm | 4.415 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.082 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.341 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.661 |
| Sr-p53 | 0.001 |
| Vol | 467.726 |
| Dense | 1.088 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.495 |
| Fsp3 | 2.796 |
| Mce-18 | 0.182 |
| Natural product-likeness | 50 |
| Alarm nmr | -1.084 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |