| General Information | |
|---|---|
| ZINC ID | ZINC000029054868 |
| Molecular Weight (Da) | 513 |
| SMILES | O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1 |
| Molecular Formula | C23F5N1O5S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.194 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 35 |
| LogP | 4.793 |
| Activity (Ki) in nM | 10.9648 |
| Polar Surface Area (PSA) | 73.45 |
| 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 | 0.943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.73 |
| Xlogp3 | 4.02 |
| Wlogp | 6.77 |
| Mlogp | 4.25 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.81 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.00109 |
| Esol solubility (mol/l) | 0.00000213 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 0.00279 |
| Ali solubility (mol/l) | 0.00000543 |
| Ali class | Moderately |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 0.00000167 |
| Silicos-it solubility (mol/l) | 3.26E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.046 |
| Logd | 2.606 |
| Logp | 3.714 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | - |
| Ppb | 99.15% |
| Vdss | 0.667 |
| Fu | 1.50% |
| Cyp1a2-inh | 0.091 |
| Cyp1a2-sub | 0.094 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.34 |
| Cl | 3.999 |
| T12 | 0.106 |
| H-ht | 0.997 |
| Dili | 0.989 |
| Roa | 0.771 |
| Fdamdd | 0.969 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.484 |
| Bcf | 2.312 |
| Igc50 | 4.702 |
| Lc50 | 6.555 |
| Lc50dm | 8.337 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.405 |
| Nr-aromatase | 0.542 |
| Nr-er | 0.308 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.546 |
| Sr-are | 0.796 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.626 |
| Sr-p53 | 0.116 |
| Vol | 443.648 |
| Dense | 1.156 |
| Flex | 0.133 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.493 |
| Synth | 2.881 |
| Fsp3 | 0.217 |
| Mce-18 | 75.429 |
| Natural product-likeness | -1.079 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |