| General Information | |
|---|---|
| ZINC ID | ZINC000028527689 |
| Molecular Weight (Da) | 527 |
| SMILES | CC[C@H](c1ccc([C@H](C)NS(C)(=O)=O)cc1)c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl2N1O4S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.394 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 6.239 |
| Activity (Ki) in nM | 75.858 |
| Polar Surface Area (PSA) | 97.07 |
| 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 | 1.03390228 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.47 |
| Xlogp3 | 6.07 |
| Wlogp | 7.82 |
| Mlogp | 4.75 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.49 |
| Esol log s | -6.8 |
| Esol solubility (mg/ml) | 8.27E-05 |
| Esol solubility (mol/l) | 1.57E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.89 |
| Ali solubility (mg/ml) | 6.81E-06 |
| Ali solubility (mol/l) | 1.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.02 |
| Silicos-it solubility (mg/ml) | 5.03E-08 |
| Silicos-it solubility (mol/l) | 9.55E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.349 |
| Logd | 3.703 |
| Logp | 5.886 |
| F (20%) | 0.001 |
| F (30%) | 0.015 |
| Mdck | 1.28E-05 |
| Ppb | 0.989 |
| Vdss | 0.498 |
| Fu | 0.0168 |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.854 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.85 |
| Cl | 1.36 |
| T12 | 0.015 |
| H-ht | 0.948 |
| Dili | 0.994 |
| Roa | 0.217 |
| Fdamdd | 0.996 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.018 |
| Bcf | 0.858 |
| Igc50 | 5.079 |
| Lc50 | 6.127 |
| Lc50dm | 6.259 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.205 |
| Nr-aromatase | 0.088 |
| Nr-er | 0.14 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.009 |
| Vol | 487.86 |
| Dense | 1.076 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.392 |
| Fsp3 | 3.211 |
| Mce-18 | 0.25 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.137 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |