| General Information | |
|---|---|
| ZINC ID | ZINC000028527869 |
| Molecular Weight (Da) | 516 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(C(F)(F)F)cc2S(=O)(=O)c2cccc(F)c2)cc1 |
| Molecular Formula | C23F4N1O4S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.825 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 5.351 |
| Activity (Ki) in nM | 3.467 |
| 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 | 1.00137388 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.45 |
| Xlogp3 | 4.93 |
| Wlogp | 8.29 |
| Mlogp | 4.55 |
| Silicos-it log p | 4.97 |
| Consensus log p | 5.24 |
| Esol log s | -6.01 |
| Esol solubility (mg/ml) | 5.08E-04 |
| Esol solubility (mol/l) | 9.86E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 1.02E-04 |
| Ali solubility (mol/l) | 1.97E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.53 |
| Silicos-it solubility (mg/ml) | 1.52E-07 |
| Silicos-it solubility (mol/l) | 2.95E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.693 |
| Logd | 3.422 |
| Logp | 4.646 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.71E-05 |
| Ppb | 0.9811 |
| Vdss | 0.441 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.241 |
| Cyp1a2-sub | 0.408 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.49 |
| Cl | 2.682 |
| T12 | 0.009 |
| H-ht | 0.956 |
| Dili | 0.994 |
| Roa | 0.182 |
| Fdamdd | 0.995 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.051 |
| Bcf | 0.89 |
| Igc50 | 4.535 |
| Lc50 | 4.642 |
| Lc50dm | 6.117 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.03 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.192 |
| Sr-are | 0.663 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.779 |
| Sr-p53 | 0.006 |
| Vol | 464.413 |
| Dense | 1.109 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.455 |
| Fsp3 | 2.94 |
| Mce-18 | 0.217 |
| Natural product-likeness | 52 |
| Alarm nmr | -1.441 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |