| General Information | |
|---|---|
| ZINC ID | ZINC000028898899 |
| Molecular Weight (Da) | 577 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 |
| Molecular Formula | C19Cl1F3N2O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.84 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 3.833 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 152.06 |
| 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 | 0.87357932 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.44 |
| Xlogp3 | 2.63 |
| Wlogp | 6.49 |
| Mlogp | 1.12 |
| Silicos-it log p | 1.51 |
| Consensus log p | 2.84 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00914 |
| Esol solubility (mol/l) | 0.0000158 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 0.00194 |
| Ali solubility (mol/l) | 0.00000336 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.000147 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.95 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.315 |
| Logd | 2.591 |
| Logp | 4.048 |
| F (20%) | 0.206 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.65% |
| Vdss | 0.469 |
| Fu | 1.89% |
| Cyp1a2-inh | 0.08 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.349 |
| Cyp2c19-sub | 0.777 |
| Cl | 2.464 |
| T12 | 0.018 |
| H-ht | 0.964 |
| Dili | 0.999 |
| Roa | 0.012 |
| Fdamdd | 0.976 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.376 |
| Bcf | 0.237 |
| Igc50 | 3.214 |
| Lc50 | 3.859 |
| Lc50dm | 4.934 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.065 |
| Nr-aromatase | 0.725 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.661 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.712 |
| Sr-p53 | 0.004 |
| Vol | 468.158 |
| Dense | 1.23 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.537 |
| Synth | 3.125 |
| Fsp3 | 0.368 |
| Mce-18 | 92.615 |
| Natural product-likeness | -1.672 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |