| General Information | |
|---|---|
| ZINC ID | ZINC000064526348 |
| Molecular Weight (Da) | 535 |
| SMILES | O=S(=O)(c1ccccc1F)c1occc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1 |
| Molecular Formula | C17F4N2O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.441 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 3.206 |
| Activity (Ki) in nM | 1.413 |
| Polar Surface Area (PSA) | 155.97 |
| 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 | 0.89819145 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.09 |
| Xlogp3 | 2.42 |
| Wlogp | 6.63 |
| Mlogp | 0.59 |
| Silicos-it log p | 0.69 |
| Consensus log p | 2.49 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 2.14E-02 |
| Esol solubility (mol/l) | 4.01E-05 |
| Esol class | Moderately |
| Ali log s | -5.34 |
| Ali solubility (mg/ml) | 2.46E-03 |
| Ali solubility (mol/l) | 4.59E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 8.45E-04 |
| Silicos-it solubility (mol/l) | 1.58E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.84 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.036 |
| Logd | 2.241 |
| Logp | 3.302 |
| F (20%) | 0.004 |
| F (30%) | 0.002 |
| Mdck | 3.01E-05 |
| Ppb | 0.9761 |
| Vdss | 0.581 |
| Fu | 0.0224 |
| Cyp1a2-inh | 0.165 |
| Cyp1a2-sub | 0.302 |
| Cyp2c19-inh | 0.758 |
| Cyp2c19-sub | 0.571 |
| Cl | 3.224 |
| T12 | 0.064 |
| H-ht | 0.977 |
| Dili | 0.997 |
| Roa | 0.746 |
| Fdamdd | 0.976 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.952 |
| Bcf | 0.315 |
| Igc50 | 3.471 |
| Lc50 | 3.957 |
| Lc50dm | 5.186 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.091 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.591 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.127 |
| Sr-p53 | 0.002 |
| Vol | 427.059 |
| Dense | 1.25 |
| Flex | 23 |
| Nstereo | 0.348 |
| 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 | 0.538 |
| Fsp3 | 2.977 |
| Mce-18 | 0.412 |
| Natural product-likeness | 65.25 |
| Alarm nmr | -1.344 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |