| General Information | |
|---|---|
| ZINC ID | ZINC000064513974 |
| Molecular Weight (Da) | 615 |
| SMILES | COC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3cccnc3n2S(=O)(=O)c2ccccc2F)CC1 |
| Molecular Formula | C21F4N4O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.645 |
| HBA | 8 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 39 |
| LogP | 2.888 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 169.88 |
| 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 | 1.00470292 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.23 |
| Xlogp3 | 2.61 |
| Wlogp | 6.56 |
| Mlogp | 1.53 |
| Silicos-it log p | 0.27 |
| Consensus log p | 2.64 |
| Esol log s | -4.99 |
| Esol solubility (mg/ml) | 6.35E-03 |
| Esol solubility (mol/l) | 1.03E-05 |
| Esol class | Moderately |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 9.15E-04 |
| Ali solubility (mol/l) | 1.49E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 1.86E-04 |
| Silicos-it solubility (mol/l) | 3.02E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.2 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.345 |
| Logd | 2.596 |
| Logp | 3.538 |
| F (20%) | 0.699 |
| F (30%) | 0.041 |
| Mdck | 5.24E-05 |
| Ppb | 0.7914 |
| Vdss | 0.639 |
| Fu | 0.1908 |
| Cyp1a2-inh | 0.049 |
| Cyp1a2-sub | 0.318 |
| Cyp2c19-inh | 0.249 |
| Cyp2c19-sub | 0.259 |
| Cl | 4.286 |
| T12 | 0.049 |
| H-ht | 0.984 |
| Dili | 0.995 |
| Roa | 0.036 |
| Fdamdd | 0.965 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.922 |
| Bcf | 0.664 |
| Igc50 | 2.417 |
| Lc50 | 3.801 |
| Lc50dm | 4.986 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.067 |
| Nr-aromatase | 0.558 |
| Nr-er | 0.093 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.796 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.612 |
| Sr-p53 | 0.08 |
| Vol | 504.407 |
| Dense | 1.217 |
| Flex | 28 |
| Nstereo | 0.321 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.38 |
| Fsp3 | 3.323 |
| Mce-18 | 0.381 |
| Natural product-likeness | 79.724 |
| Alarm nmr | -0.984 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |