| General Information | |
|---|---|
| ZINC ID | ZINC000028898481 |
| Molecular Weight (Da) | 596 |
| SMILES | CCOc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1 |
| Molecular Formula | C23F4N1O7S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.969 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 38 |
| LogP | 6.005 |
| Activity (Ki) in nM | 0.8913 |
| Polar Surface Area (PSA) | 148.82 |
| 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 | 0.855 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.64 |
| Xlogp3 | 4.46 |
| Wlogp | 8.99 |
| Mlogp | 3.36 |
| Silicos-it log p | 3.42 |
| Consensus log p | 4.57 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.000552 |
| Esol solubility (mol/l) | 0.00000092 |
| Esol class | Poorly sol |
| Ali log s | -7.3 |
| Ali solubility (mg/ml) | 0.0000295 |
| Ali solubility (mol/l) | 4.96E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.1 |
| Silicos-it solubility (mg/ml) | 0.00000047 |
| Silicos-it solubility (mol/l) | 8.02E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.77 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.236 |
| Logd | 3.368 |
| Logp | 4.98 |
| F (20%) | 0.004 |
| F (30%) | 0.022 |
| Mdck | - |
| Ppb | 98.79% |
| Vdss | 0.294 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.575 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.915 |
| Cl | 1.152 |
| T12 | 0.01 |
| H-ht | 0.947 |
| Dili | 0.999 |
| Roa | 0.03 |
| Fdamdd | 0.99 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.071 |
| Bcf | 0.286 |
| Igc50 | 3.791 |
| Lc50 | 3.871 |
| Lc50dm | 5.231 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.227 |
| Nr-er | 0.337 |
| Nr-er-lbd | 0.07 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.675 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.759 |
| Sr-p53 | 0.003 |
| Vol | 509.292 |
| Dense | 1.168 |
| Flex | 0.417 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.364 |
| Synth | 3.15 |
| Fsp3 | 0.217 |
| Mce-18 | 58 |
| Natural product-likeness | -1.284 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |