| General Information | |
|---|---|
| ZINC ID | ZINC000028898877 |
| Molecular Weight (Da) | 641 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2NC2CC2)cc1 |
| Molecular Formula | C24Cl1F4N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.967 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 40 |
| LogP | 6.635 |
| Activity (Ki) in nM | 14.4544 |
| Polar Surface Area (PSA) | 151.62 |
| 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 | 0.916 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.12 |
| Xlogp3 | 5.84 |
| Wlogp | 9.56 |
| Mlogp | 3.64 |
| Silicos-it log p | 3.77 |
| Consensus log p | 5.19 |
| Esol log s | -7.17 |
| Esol solubility (mg/ml) | 0.0000437 |
| Esol solubility (mol/l) | 6.81E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.8 |
| Ali solubility (mg/ml) | 0.00000103 |
| Ali solubility (mol/l) | 1.60E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.77 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 1.70E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 4 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.145 |
| Logd | 3.255 |
| Logp | 5.758 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.78% |
| Vdss | 0.424 |
| Fu | 0.73% |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.407 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.835 |
| Cl | 1.382 |
| T12 | 0.009 |
| H-ht | 0.953 |
| Dili | 0.999 |
| Roa | 0.069 |
| Fdamdd | 0.993 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.562 |
| Bcf | 0.216 |
| Igc50 | 3.93 |
| Lc50 | 3.886 |
| Lc50dm | 5.281 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.388 |
| Nr-er | 0.32 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.05 |
| Sr-are | 0.746 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.873 |
| Sr-p53 | 0.007 |
| Vol | 535.449 |
| Dense | 1.195 |
| Flex | 0.37 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.307 |
| Synth | 3.369 |
| Fsp3 | 0.25 |
| Mce-18 | 108.8 |
| Natural product-likeness | -1.366 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |