| General Information | |
|---|---|
| ZINC ID | ZINC000028898670 |
| Molecular Weight (Da) | 604 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2F)cc1 |
| Molecular Formula | C21Cl1F5N1O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.779 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 6.542 |
| Activity (Ki) in nM | 5.7544 |
| Polar Surface Area (PSA) | 139.59 |
| 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 | 0.83 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 2.64 |
| Xlogp3 | 4.85 |
| Wlogp | 9.8 |
| Mlogp | 4.31 |
| Silicos-it log p | 4.02 |
| Consensus log p | 5.12 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 0.000204 |
| Esol solubility (mol/l) | 0.00000033 |
| Esol class | Poorly sol |
| Ali log s | -7.52 |
| Ali solubility (mg/ml) | 0.0000184 |
| Ali solubility (mol/l) | 3.05E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.45 |
| Silicos-it solubility (mg/ml) | 0.00000021 |
| Silicos-it solubility (mol/l) | 3.56E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.54 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.32 |
| Logd | 3.017 |
| Logp | 5.343 |
| F (20%) | 0.002 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 98.90% |
| Vdss | 0.332 |
| Fu | 1.40% |
| Cyp1a2-inh | 0.212 |
| Cyp1a2-sub | 0.439 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.876 |
| Cl | 1.294 |
| T12 | 0.011 |
| H-ht | 0.967 |
| Dili | 0.999 |
| Roa | 0.093 |
| Fdamdd | 0.992 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.348 |
| Bcf | 0.359 |
| Igc50 | 4.314 |
| Lc50 | 4.026 |
| Lc50dm | 5.626 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.083 |
| Nr-aromatase | 0.232 |
| Nr-er | 0.291 |
| Nr-er-lbd | 0.076 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.789 |
| Sr-p53 | 0.005 |
| Vol | 487.189 |
| Dense | 1.238 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.389 |
| Synth | 3.229 |
| Fsp3 | 0.143 |
| Mce-18 | 60 |
| Natural product-likeness | -1.278 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |