| General Information | |
|---|---|
| ZINC ID | ZINC000028528531 |
| Molecular Weight (Da) | 526 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc(CNS(C)(=O)=O)cc2)cc1 |
| Molecular Formula | C22N1O8S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.938 |
| HBA | 8 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 2.92 |
| Activity (Ki) in nM | 1.288 |
| 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 | 0.96663707 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 1.84 |
| Xlogp3 | 2.36 |
| Wlogp | 5.51 |
| Mlogp | 1.95 |
| Silicos-it log p | 1.83 |
| Consensus log p | 2.7 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 2.17E-02 |
| Esol solubility (mol/l) | 4.14E-05 |
| Esol class | Moderately |
| Ali log s | -5.32 |
| Ali solubility (mg/ml) | 2.52E-03 |
| Ali solubility (mol/l) | 4.79E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.1 |
| Silicos-it solubility (mg/ml) | 4.19E-06 |
| Silicos-it solubility (mol/l) | 7.98E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.83 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.84 |
| Logd | 2.198 |
| Logp | 2.59 |
| F (20%) | 0.002 |
| F (30%) | 0.049 |
| Mdck | 1.68E-05 |
| Ppb | 0.9775 |
| Vdss | 0.321 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.629 |
| Cyp2c19-inh | 0.621 |
| Cyp2c19-sub | 0.919 |
| Cl | 1.337 |
| T12 | 0.054 |
| H-ht | 0.952 |
| Dili | 0.998 |
| Roa | 0.049 |
| Fdamdd | 0.973 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.001 |
| Bcf | 0.138 |
| Igc50 | 3.518 |
| Lc50 | 3.469 |
| Lc50dm | 4.456 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.06 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.069 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.502 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.449 |
| Sr-p53 | 0.001 |
| Vol | 476.516 |
| Dense | 1.102 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.45 |
| Fsp3 | 2.332 |
| Mce-18 | 0.182 |
| Natural product-likeness | 25 |
| Alarm nmr | -0.977 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |