| General Information | |
|---|---|
| ZINC ID | ZINC000001490839 |
| Molecular Weight (Da) | 558 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)cc1 |
| Molecular Formula | C24F3N1O7S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.394 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 4.595 |
| Activity (Ki) in nM | 234.423 |
| Polar Surface Area (PSA) | 132.6 |
| 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 | 0.77421933 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.32 |
| Xlogp3 | 4.09 |
| Wlogp | 7.21 |
| Mlogp | 3.12 |
| Silicos-it log p | 3.74 |
| Consensus log p | 4.3 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.00149 |
| Esol solubility (mol/l) | 0.00000267 |
| Esol class | Moderately |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 0.000147 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.61 |
| Silicos-it solubility (mg/ml) | 0.00000136 |
| Silicos-it solubility (mol/l) | 2.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 2 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.238 |
| Logd | 2.814 |
| Logp | 3.58 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 97.75% |
| Vdss | 0.42 |
| Fu | 1.12% |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.757 |
| Cyp2c19-sub | 0.943 |
| Cl | 1.598 |
| T12 | 0.023 |
| H-ht | 0.928 |
| Dili | 0.998 |
| Roa | 0.061 |
| Fdamdd | 0.953 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.01 |
| Bcf | 0.32 |
| Igc50 | 3.916 |
| Lc50 | 3.505 |
| Lc50dm | 5.072 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.084 |
| Nr-ahr | 0.067 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.438 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.733 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.651 |
| Sr-p53 | 0.005 |
| Vol | 499.375 |
| Dense | 1.116 |
| Flex | 0.435 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.443 |
| Synth | 2.911 |
| Fsp3 | 0.208 |
| Mce-18 | 54 |
| Natural product-likeness | -0.941 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |