| General Information | |
|---|---|
| ZINC ID | ZINC000028342351 |
| Molecular Weight (Da) | 504 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(C)=O)cc2)cc1 |
| Molecular Formula | C24N1O7S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.384 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 3.507 |
| Activity (Ki) in nM | 1778.28 |
| 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 | 0.8355599 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.26 |
| Xlogp3 | 2.97 |
| Wlogp | 5.4 |
| Mlogp | 2.81 |
| Silicos-it log p | 3.15 |
| Consensus log p | 3.52 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.0118 |
| Esol solubility (mol/l) | 0.0000234 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.00192 |
| Ali solubility (mol/l) | 0.00000382 |
| Ali class | Moderately |
| Silicos-it logsw | -8.18 |
| Silicos-it solubility (mg/ml) | 0.00000334 |
| Silicos-it solubility (mol/l) | 6.64E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.26 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.81 |
| Logd | 2.249 |
| Logp | 2.685 |
| F (20%) | 0.003 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.10% |
| Vdss | 0.368 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.044 |
| Cyp1a2-sub | 0.863 |
| Cyp2c19-inh | 0.617 |
| Cyp2c19-sub | 0.941 |
| Cl | 1.147 |
| T12 | 0.059 |
| H-ht | 0.93 |
| Dili | 0.997 |
| Roa | 0.002 |
| Fdamdd | 0.949 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.001 |
| Bcf | 0.083 |
| Igc50 | 3.598 |
| Lc50 | 3.517 |
| Lc50dm | 4.55 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.45 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.543 |
| Sr-p53 | 0.002 |
| Vol | 481.173 |
| Dense | 1.046 |
| Flex | 0.391 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.5 |
| Synth | 2.718 |
| Fsp3 | 0.208 |
| Mce-18 | 48 |
| Natural product-likeness | -0.846 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |