| General Information | |
|---|---|
| ZINC ID | ZINC000040421855 |
| Molecular Weight (Da) | 455 |
| SMILES | O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3ccccc23)C[C@H]1C(F)(F)F |
| Molecular Formula | C22F3N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.103 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.235 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 1.014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.48 |
| Xlogp3 | 4.85 |
| Wlogp | 5.76 |
| Mlogp | 2.96 |
| Silicos-it log p | 3.01 |
| Consensus log p | 4.01 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.00108 |
| Esol solubility (mol/l) | 0.00000239 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 0.000485 |
| Ali solubility (mol/l) | 0.00000107 |
| Ali class | Moderately |
| Silicos-it logsw | -5.69 |
| Silicos-it solubility (mg/ml) | 0.000926 |
| Silicos-it solubility (mol/l) | 0.00000204 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.178 |
| Logd | 4.198 |
| Logp | 4.752 |
| F (20%) | 0.034 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 98.09% |
| Vdss | 0.817 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.22 |
| Cyp1a2-sub | 0.86 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.918 |
| Cl | 4.301 |
| T12 | 0.022 |
| H-ht | 0.985 |
| Dili | 0.972 |
| Roa | 0.247 |
| Fdamdd | 0.897 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.939 |
| Bcf | 1.135 |
| Igc50 | 4.42 |
| Lc50 | 4.909 |
| Lc50dm | 4.098 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.041 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.906 |
| Nr-er | 0.3 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.205 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.083 |
| Vol | 424.099 |
| Dense | 1.071 |
| Flex | 0.192 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.699 |
| Synth | 2.908 |
| Fsp3 | 0.5 |
| Mce-18 | 93.758 |
| Natural product-likeness | -1.464 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |