| General Information | |
|---|---|
| ZINC ID | ZINC000028898330 |
| Molecular Weight (Da) | 496 |
| SMILES | CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C22Cl1F1N1O5S2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.479 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.41 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 114.14 |
| 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 | 0.885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.43 |
| Xlogp3 | 3.76 |
| Wlogp | 6.6 |
| Mlogp | 4.3 |
| Silicos-it log p | 4.06 |
| Consensus log p | 4.43 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 0.00287 |
| Esol solubility (mol/l) | 0.00000578 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000701 |
| Ali solubility (mol/l) | 0.00000141 |
| Ali class | Moderately |
| Silicos-it logsw | -8.83 |
| Silicos-it solubility (mg/ml) | 0.00000074 |
| Silicos-it solubility (mol/l) | 1.49E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.041 |
| Logd | 2.677 |
| Logp | 3.428 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.49% |
| Vdss | 0.419 |
| Fu | 1.58% |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.662 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.918 |
| Cl | 1.017 |
| T12 | 0.043 |
| H-ht | 0.922 |
| Dili | 0.997 |
| Roa | 0.009 |
| Fdamdd | 0.971 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.002 |
| Bcf | 0.102 |
| Igc50 | 3.342 |
| Lc50 | 3.595 |
| Lc50dm | 4.802 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.043 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.487 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.719 |
| Sr-p53 | 0.003 |
| Vol | 450.279 |
| Dense | 1.099 |
| Flex | 0.304 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.548 |
| Synth | 2.786 |
| Fsp3 | 0.136 |
| Mce-18 | 48 |
| Natural product-likeness | -1.462 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |