| General Information | |
|---|---|
| ZINC ID | ZINC000028340555 |
| Molecular Weight (Da) | 671 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 |
| Molecular Formula | C28Cl2N1O8S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 161.744 |
| HBA | 8 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 42 |
| LogP | 6.203 |
| Activity (Ki) in nM | 117.49 |
| Polar Surface Area (PSA) | 158.05 |
| 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 | 1.05003929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.19 |
| Xlogp3 | 5.57 |
| Wlogp | 8.63 |
| Mlogp | 4.18 |
| Silicos-it log p | 4.42 |
| Consensus log p | 5.2 |
| Esol log s | -7.27 |
| Esol solubility (mg/ml) | 0.000036 |
| Esol solubility (mol/l) | 5.37E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.65 |
| Ali solubility (mg/ml) | 0.0000015 |
| Ali solubility (mol/l) | 2.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.3 |
| Silicos-it solubility (mg/ml) | 3.38E-09 |
| Silicos-it solubility (mol/l) | 5.04E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.63 |
| Logd | 3.221 |
| Logp | 5.516 |
| F (20%) | 0.002 |
| F (30%) | 0.06 |
| Mdck | - |
| Ppb | 99.79% |
| Vdss | 0.071 |
| Fu | 0.94% |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.937 |
| Cl | 1.238 |
| T12 | 0.004 |
| H-ht | 0.955 |
| Dili | 0.999 |
| Roa | 0.04 |
| Fdamdd | 0.99 |
| Skinsen | 0.014 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.001 |
| Bcf | 0.379 |
| Igc50 | 4.951 |
| Lc50 | 4.193 |
| Lc50dm | 4.973 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.301 |
| Nr-ahr | 0.101 |
| Nr-aromatase | 0.588 |
| Nr-er | 0.498 |
| Nr-er-lbd | 0.241 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.799 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.903 |
| Sr-p53 | 0.002 |
| Vol | 594.248 |
| Dense | 1.126 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.227 |
| Synth | 2.979 |
| Fsp3 | 0.143 |
| Mce-18 | 64 |
| Natural product-likeness | -1.148 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |