| General Information | |
|---|---|
| ZINC ID | ZINC000064513893 |
| Molecular Weight (Da) | 584 |
| SMILES | O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1 |
| Molecular Formula | C21F4N3O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.549 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 37 |
| LogP | 4.787 |
| Activity (Ki) in nM | 0.38 |
| Polar Surface Area (PSA) | 147.76 |
| 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 | 1.10909187 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.94 |
| Xlogp3 | 3.87 |
| Wlogp | 7.4 |
| Mlogp | 2.38 |
| Silicos-it log p | 0.76 |
| Consensus log p | 3.47 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 1.25E-03 |
| Esol solubility (mol/l) | 2.15E-06 |
| Esol class | Moderately |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 1.25E-04 |
| Ali solubility (mol/l) | 2.14E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 1.51E-04 |
| Silicos-it solubility (mol/l) | 2.59E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| 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 | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.283 |
| Logd | 3.401 |
| Logp | 4.642 |
| F (20%) | 0.021 |
| F (30%) | 0.009 |
| Mdck | 3.95E-05 |
| Ppb | 0.9499 |
| Vdss | 0.432 |
| Fu | 0.0813 |
| Cyp1a2-inh | 0.249 |
| Cyp1a2-sub | 0.22 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.489 |
| Cl | 3.765 |
| T12 | 0.028 |
| H-ht | 0.983 |
| Dili | 0.994 |
| Roa | 0.054 |
| Fdamdd | 0.982 |
| Skinsen | 0.015 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.731 |
| Bcf | 1.052 |
| Igc50 | 3.688 |
| Lc50 | 4.589 |
| Lc50dm | 5.481 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.107 |
| Nr-aromatase | 0.359 |
| Nr-er | 0.085 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.64 |
| Sr-p53 | 0.005 |
| Vol | 484.62 |
| Dense | 1.203 |
| Flex | 28 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.427 |
| Fsp3 | 2.868 |
| Mce-18 | 0.333 |
| Natural product-likeness | 75.429 |
| Alarm nmr | -1.283 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |