| General Information | |
|---|---|
| ZINC ID | ZINC000028898890 |
| Molecular Weight (Da) | 563 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)NC(C)(C)C)cc1 |
| Molecular Formula | C19Cl1F3N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.672 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 4.871 |
| Activity (Ki) in nM | 134.896 |
| Polar Surface Area (PSA) | 151.62 |
| 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 | 0.77410638 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 2.31 |
| Xlogp3 | 3.81 |
| Wlogp | 7.93 |
| Mlogp | 2.29 |
| Silicos-it log p | 2.22 |
| Consensus log p | 3.71 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 0.00225 |
| Esol solubility (mol/l) | 0.000004 |
| Esol class | Moderately |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.000115 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.69 |
| Silicos-it solubility (mg/ml) | 0.0000115 |
| Silicos-it solubility (mol/l) | 2.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.03 |
| 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 | 3 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.132 |
| Logd | 2.166 |
| Logp | 4.832 |
| F (20%) | 0.009 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 98.49% |
| Vdss | 0.574 |
| Fu | 2.25% |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.232 |
| Cyp2c19-inh | 0.441 |
| Cyp2c19-sub | 0.872 |
| Cl | 1.652 |
| T12 | 0.015 |
| H-ht | 0.82 |
| Dili | 0.998 |
| Roa | 0.042 |
| Fdamdd | 0.988 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.368 |
| Bcf | 0.146 |
| Igc50 | 3.28 |
| Lc50 | 3.739 |
| Lc50dm | 4.856 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.499 |
| Nr-er | 0.263 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.507 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.753 |
| Sr-p53 | 0.003 |
| Vol | 467.924 |
| Dense | 1.201 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.529 |
| Synth | 3.186 |
| Fsp3 | 0.368 |
| Mce-18 | 54 |
| Natural product-likeness | -1.404 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |