| General Information | |
|---|---|
| ZINC ID | ZINC000049872385 |
| Molecular Weight (Da) | 573 |
| SMILES | O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1 |
| Molecular Formula | C25H22F6N4O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.248 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| LogP | 4.011 |
| Activity (Ki) in nM | 0.302 |
| Polar Surface Area (PSA) | 94.75 |
| 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 | 0.953 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.15 |
| Xlogp3 | 3.91 |
| Wlogp | 7.37 |
| Mlogp | 3.39 |
| Silicos-it log p | 4.45 |
| Consensus log p | 4.45 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.00129 |
| Esol solubility (mol/l) | 0.00000225 |
| Esol class | Moderately |
| Ali log s | -5.6 |
| Ali solubility (mg/ml) | 0.00144 |
| Ali solubility (mol/l) | 0.00000252 |
| Ali class | Moderately |
| Silicos-it logsw | -7.8 |
| Silicos-it solubility (mg/ml) | 0.00000905 |
| Silicos-it solubility (mol/l) | 1.58E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| 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 | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.37 |
| Logd | 4.418 |
| Logp | 4.769 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 98.43% |
| Vdss | 2.337 |
| Fu | 1.32% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.167 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.302 |
| Cl | 4.52 |
| T12 | 0.013 |
| H-ht | 0.992 |
| Dili | 0.983 |
| Roa | 0.952 |
| Fdamdd | 0.906 |
| Skinsen | 0.008 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.83 |
| Bcf | 1.479 |
| Igc50 | 4.12 |
| Lc50 | 5.596 |
| Lc50dm | 6.295 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.159 |
| Nr-aromatase | 0.802 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.056 |
| Nr-ppar-gamma | 0.086 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.52 |
| Vol | 499.718 |
| Dense | 1.145 |
| Flex | 0.276 |
| 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 | 0.448 |
| Synth | 3.664 |
| Fsp3 | 0.36 |
| Mce-18 | 119.412 |
| Natural product-likeness | -1.629 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |