| General Information | |
|---|---|
| ZINC ID | ZINC000042887983 |
| Molecular Weight (Da) | 587 |
| SMILES | O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)CO)c2)CC1 |
| Molecular Formula | C24F8N2O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.805 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 39 |
| LogP | 3.977 |
| Activity (Ki) in nM | 5.0119 |
| 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 | 0.797 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.21 |
| Xlogp3 | 3.72 |
| Wlogp | 7.8 |
| Mlogp | 3.83 |
| Silicos-it log p | 4.57 |
| Consensus log p | 4.63 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00206 |
| Esol solubility (mol/l) | 0.00000352 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.0035 |
| Ali solubility (mol/l) | 0.00000597 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 0.0000802 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 4.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.056 |
| Logd | 4.107 |
| Logp | 4.416 |
| F (20%) | 0.003 |
| F (30%) | 0.018 |
| Mdck | - |
| Ppb | 98.23% |
| Vdss | 2.9 |
| Fu | 1.17% |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.234 |
| Cyp2c19-inh | 0.401 |
| Cyp2c19-sub | 0.679 |
| Cl | 5.336 |
| T12 | 0.01 |
| H-ht | 0.99 |
| Dili | 0.955 |
| Roa | 0.895 |
| Fdamdd | 0.884 |
| Skinsen | 0.008 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.883 |
| Bcf | 1.259 |
| Igc50 | 3.988 |
| Lc50 | 5.679 |
| Lc50dm | 6.754 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.142 |
| Nr-aromatase | 0.718 |
| Nr-er | 0.317 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.858 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.685 |
| Sr-p53 | 0.63 |
| Vol | 495.183 |
| Dense | 1.184 |
| Flex | 0.375 |
| 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 | 0.508 |
| Synth | 3.571 |
| Fsp3 | 0.458 |
| Mce-18 | 115.6 |
| Natural product-likeness | -1.063 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |