| General Information | |
|---|---|
| ZINC ID | ZINC000028898255 |
| Molecular Weight (Da) | 515 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccn2)cc1 |
| Molecular Formula | C20Cl1N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.392 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 3.386 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 152.48 |
| 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 | 0.862 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.15 |
| Ilogp | 2.1 |
| Xlogp3 | 2.71 |
| Wlogp | 5.93 |
| Mlogp | 1.85 |
| Silicos-it log p | 1.99 |
| Consensus log p | 2.92 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.0104 |
| Esol solubility (mol/l) | 0.0000202 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 0.0014 |
| Ali solubility (mol/l) | 0.00000272 |
| Ali class | Moderately |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 0.00000382 |
| Silicos-it solubility (mol/l) | 7.41E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.043 |
| Logd | 2.07 |
| Logp | 2.424 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.57% |
| Vdss | 0.341 |
| Fu | 2.12% |
| Cyp1a2-inh | 0.089 |
| Cyp1a2-sub | 0.164 |
| Cyp2c19-inh | 0.287 |
| Cyp2c19-sub | 0.855 |
| Cl | 1.159 |
| T12 | 0.041 |
| H-ht | 0.969 |
| Dili | 0.999 |
| Roa | 0.022 |
| Fdamdd | 0.989 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.008 |
| Bcf | 0.001 |
| Igc50 | 2.849 |
| Lc50 | 3.414 |
| Lc50dm | 4.517 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.071 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.318 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.647 |
| Sr-p53 | 0.001 |
| Vol | 450.552 |
| Dense | 1.141 |
| Flex | 0.292 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.513 |
| Synth | 3.012 |
| Fsp3 | 0.15 |
| Mce-18 | 50 |
| Natural product-likeness | -1.481 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |