| General Information | |
|---|---|
| ZINC ID | ZINC000044430549 |
| Molecular Weight (Da) | 559 |
| SMILES | O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1 |
| Molecular Formula | C20Br1F6N2O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.623 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.496 |
| Activity (Ki) in nM | 1 |
| 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 | 0.936 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.59 |
| Xlogp3 | 4.4 |
| Wlogp | 7.19 |
| Mlogp | 3.94 |
| Silicos-it log p | 4.5 |
| Consensus log p | 4.72 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000726 |
| Esol solubility (mol/l) | 0.0000013 |
| Esol class | Moderately |
| Ali log s | -5.5 |
| Ali solubility (mg/ml) | 0.00175 |
| Ali solubility (mol/l) | 0.00000313 |
| Ali class | Moderately |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 0.000025 |
| Silicos-it solubility (mol/l) | 4.47E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.59 |
| 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 | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.938 |
| Logd | 4.269 |
| Logp | 4.531 |
| F (20%) | 0.166 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.81% |
| Vdss | 2.754 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.242 |
| Cyp1a2-sub | 0.514 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.65 |
| Cl | 4.495 |
| T12 | 0.021 |
| H-ht | 0.963 |
| Dili | 0.972 |
| Roa | 0.85 |
| Fdamdd | 0.86 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.551 |
| Bcf | 1.608 |
| Igc50 | 4.205 |
| Lc50 | 5.637 |
| Lc50dm | 6.733 |
| Nr-ar | 0.245 |
| Nr-ar-lbd | 0.048 |
| Nr-ahr | 0.122 |
| Nr-aromatase | 0.079 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.079 |
| Sr-are | 0.848 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.519 |
| Sr-p53 | 0.181 |
| Vol | 432.914 |
| Dense | 1.289 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.517 |
| Synth | 2.405 |
| Fsp3 | 0.35 |
| Mce-18 | 59.704 |
| Natural product-likeness | -1.531 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |