| General Information | |
|---|---|
| ZINC ID | ZINC000028527802 |
| Molecular Weight (Da) | 504 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2C(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1 |
| Molecular Formula | C24N1O7S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.4 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 3.599 |
| Activity (Ki) in nM | 43.652 |
| Polar Surface Area (PSA) | 132.6 |
| 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 | 1.0652455 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.28 |
| Xlogp3 | 3.31 |
| Wlogp | 5.22 |
| Mlogp | 1.87 |
| Silicos-it log p | 3.15 |
| Consensus log p | 3.36 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 7.19E-03 |
| Esol solubility (mol/l) | 1.43E-05 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 8.54E-04 |
| Ali solubility (mol/l) | 1.70E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.18 |
| Silicos-it solubility (mg/ml) | 3.34E-06 |
| Silicos-it solubility (mol/l) | 6.64E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.219 |
| Logd | 2.563 |
| Logp | 3.296 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | 1.62E-05 |
| Ppb | 0.9968 |
| Vdss | 0.332 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.807 |
| Cyp2c19-inh | 0.609 |
| Cyp2c19-sub | 0.571 |
| Cl | 1.547 |
| T12 | 0.031 |
| H-ht | 0.754 |
| Dili | 0.994 |
| Roa | 0.057 |
| Fdamdd | 0.968 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.01 |
| Bcf | 0.713 |
| Igc50 | 4.586 |
| Lc50 | 4.39 |
| Lc50dm | 4.97 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.091 |
| Nr-aromatase | 0.036 |
| Nr-er | 0.105 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.503 |
| Sr-p53 | 0.007 |
| Vol | 481.173 |
| Dense | 1.046 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.445 |
| Fsp3 | 2.755 |
| Mce-18 | 0.208 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.048 |
| Bms | 5 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |