| General Information | |
|---|---|
| ZINC ID | ZINC000028528681 |
| Molecular Weight (Da) | 512 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2[C@@](C)(O)c2ccccc2F)cc1 |
| Molecular Formula | C23Cl1F1N1O5S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.656 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.311 |
| Activity (Ki) in nM | 77.625 |
| Polar Surface Area (PSA) | 117.3 |
| 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 | 0.94761359 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.55 |
| Xlogp3 | 3.75 |
| Wlogp | 6.33 |
| Mlogp | 3.63 |
| Silicos-it log p | 3.98 |
| Consensus log p | 4.05 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 2.46E-03 |
| Esol solubility (mol/l) | 4.80E-06 |
| Esol class | Moderately |
| Ali log s | -5.91 |
| Ali solubility (mg/ml) | 6.36E-04 |
| Ali solubility (mol/l) | 1.24E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.72 |
| Silicos-it solubility (mg/ml) | 9.76E-07 |
| Silicos-it solubility (mol/l) | 1.91E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.563 |
| Logd | 2.78 |
| Logp | 3.58 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 3.21E-05 |
| Ppb | 0.9682 |
| Vdss | 0.569 |
| Fu | 0.0357 |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.41 |
| Cyp2c19-inh | 0.741 |
| Cyp2c19-sub | 0.913 |
| Cl | 1.166 |
| T12 | 0.018 |
| H-ht | 0.953 |
| Dili | 0.994 |
| Roa | 0.057 |
| Fdamdd | 0.993 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.008 |
| Bcf | 0.251 |
| Igc50 | 3.979 |
| Lc50 | 3.996 |
| Lc50dm | 4.659 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.149 |
| Nr-aromatase | 0.678 |
| Nr-er | 0.136 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.518 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.873 |
| Sr-p53 | 0.004 |
| Vol | 470.211 |
| Dense | 1.087 |
| Flex | 22 |
| Nstereo | 0.318 |
| 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 | 0.495 |
| Fsp3 | 3.303 |
| Mce-18 | 0.217 |
| Natural product-likeness | 52 |
| Alarm nmr | -1.435 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |