| General Information | |
|---|---|
| ZINC ID | ZINC000028528645 |
| Molecular Weight (Da) | 499 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2Nc2ccc(Cl)cc2)cc1 |
| Molecular Formula | C21Cl2N2O4S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.994 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.107 |
| Activity (Ki) in nM | 275.423 |
| Polar Surface Area (PSA) | 109.1 |
| 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 | 1.04779005 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 2.63 |
| Xlogp3 | 5.37 |
| Wlogp | 7.02 |
| Mlogp | 3.85 |
| Silicos-it log p | 3.56 |
| Consensus log p | 4.49 |
| Esol log s | -6.29 |
| Esol solubility (mg/ml) | 2.58E-04 |
| Esol solubility (mol/l) | 5.16E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.41 |
| Ali solubility (mg/ml) | 1.92E-05 |
| Ali solubility (mol/l) | 3.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.26 |
| Silicos-it solubility (mg/ml) | 2.73E-07 |
| Silicos-it solubility (mol/l) | 5.47E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.373 |
| Logd | 3.348 |
| Logp | 5.49 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.72E-05 |
| Ppb | 0.9884 |
| Vdss | 0.407 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.539 |
| Cyp1a2-sub | 0.634 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.387 |
| Cl | 1.984 |
| T12 | 0.017 |
| H-ht | 0.979 |
| Dili | 0.995 |
| Roa | 0.356 |
| Fdamdd | 0.989 |
| Skinsen | 0.148 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.033 |
| Bcf | 0.665 |
| Igc50 | 4.655 |
| Lc50 | 4.616 |
| Lc50dm | 4.591 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.77 |
| Nr-aromatase | 0.21 |
| Nr-er | 0.128 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.642 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.931 |
| Sr-p53 | 0.011 |
| Vol | 446.969 |
| Dense | 1.114 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.468 |
| Fsp3 | 2.712 |
| Mce-18 | 0.143 |
| Natural product-likeness | 46 |
| Alarm nmr | -1.52 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |