| General Information | |
|---|---|
| ZINC ID | ZINC000049878519 |
| Molecular Weight (Da) | 565 |
| SMILES | CC(C)(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1 |
| Molecular Formula | C25F6N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.193 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 4.068 |
| Activity (Ki) in nM | 7.9433 |
| Polar Surface Area (PSA) | 86.3 |
| 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 | 0.943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.31 |
| Xlogp3 | 3.66 |
| Wlogp | 7.1 |
| Mlogp | 3.56 |
| Silicos-it log p | 4.37 |
| Consensus log p | 4.6 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00251 |
| Esol solubility (mol/l) | 0.00000445 |
| Esol class | Moderately |
| Ali log s | -5.16 |
| Ali solubility (mg/ml) | 0.00389 |
| Ali solubility (mol/l) | 0.00000689 |
| Ali class | Moderately |
| Silicos-it logsw | -6.7 |
| Silicos-it solubility (mg/ml) | 0.000112 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.15 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.729 |
| Logd | 3.904 |
| Logp | 4.364 |
| F (20%) | 0.008 |
| F (30%) | 0.09 |
| Mdck | - |
| Ppb | 97.90% |
| Vdss | 1.816 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.068 |
| Cyp1a2-sub | 0.272 |
| Cyp2c19-inh | 0.471 |
| Cyp2c19-sub | 0.827 |
| Cl | 2.782 |
| T12 | 0.013 |
| H-ht | 0.987 |
| Dili | 0.956 |
| Roa | 0.761 |
| Fdamdd | 0.896 |
| Skinsen | 0.009 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.723 |
| Bcf | 1.423 |
| Igc50 | 3.946 |
| Lc50 | 5.336 |
| Lc50dm | 6.275 |
| Nr-ar | 0.082 |
| Nr-ar-lbd | 0.094 |
| Nr-ahr | 0.142 |
| Nr-aromatase | 0.755 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.72 |
| Sr-p53 | 0.577 |
| Vol | 500.344 |
| Dense | 1.128 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.54 |
| Synth | 3.415 |
| Fsp3 | 0.48 |
| Mce-18 | 114.865 |
| Natural product-likeness | -1.025 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |