| General Information | |
|---|---|
| ZINC ID | ZINC000042889709 |
| Molecular Weight (Da) | 506 |
| SMILES | O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1 |
| Molecular Formula | C22F6N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.839 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 4.535 |
| Activity (Ki) in nM | 1.2882 |
| 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 | 0.954 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.66 |
| Xlogp3 | 4.68 |
| Wlogp | 7.31 |
| Mlogp | 4.04 |
| Silicos-it log p | 4.36 |
| Consensus log p | 4.81 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.000948 |
| Esol solubility (mol/l) | 0.00000187 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000812 |
| Ali solubility (mol/l) | 0.0000016 |
| Ali class | Moderately |
| Silicos-it logsw | -6.76 |
| Silicos-it solubility (mg/ml) | 0.0000888 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.07 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.589 |
| Logd | 4.273 |
| Logp | 4.704 |
| F (20%) | 0.012 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 97.98% |
| Vdss | 1.955 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.137 |
| Cyp1a2-sub | 0.694 |
| Cyp2c19-inh | 0.678 |
| Cyp2c19-sub | 0.44 |
| Cl | 3.307 |
| T12 | 0.009 |
| H-ht | 0.986 |
| Dili | 0.958 |
| Roa | 0.919 |
| Fdamdd | 0.872 |
| Skinsen | 0.011 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.842 |
| Bcf | 1.247 |
| Igc50 | 4.115 |
| Lc50 | 5.307 |
| Lc50dm | 6.495 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.38 |
| Nr-er | 0.341 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.828 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.237 |
| Vol | 439.666 |
| Dense | 1.151 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.563 |
| Synth | 2.422 |
| Fsp3 | 0.409 |
| Mce-18 | 73.548 |
| Natural product-likeness | -1.446 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |