| General Information | |
|---|---|
| ZINC ID | ZINC000028898674 |
| Molecular Weight (Da) | 569 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccn2)cc1 |
| Molecular Formula | C20Cl1F3N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.503 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 5.523 |
| Activity (Ki) in nM | 3.6308 |
| Polar Surface Area (PSA) | 152.48 |
| 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 | 0.863 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.15 |
| Ilogp | 2.09 |
| Xlogp3 | 3.92 |
| Wlogp | 8.08 |
| Mlogp | 2.17 |
| Silicos-it log p | 2.58 |
| Consensus log p | 3.77 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 0.00116 |
| Esol solubility (mol/l) | 0.00000204 |
| Esol class | Moderately |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.0000859 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.56 |
| Silicos-it solubility (mg/ml) | 0.00000156 |
| Silicos-it solubility (mol/l) | 2.74E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.99 |
| 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 | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.947 |
| Logd | 2.555 |
| Logp | 4.513 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.16% |
| Vdss | 0.392 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.132 |
| Cyp1a2-sub | 0.419 |
| Cyp2c19-inh | 0.477 |
| Cyp2c19-sub | 0.898 |
| Cl | 1.257 |
| T12 | 0.016 |
| H-ht | 0.954 |
| Dili | 0.999 |
| Roa | 0.031 |
| Fdamdd | 0.986 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.42 |
| Bcf | 0.051 |
| Igc50 | 3.366 |
| Lc50 | 3.596 |
| Lc50dm | 4.913 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.147 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.454 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.695 |
| Sr-p53 | 0.003 |
| Vol | 468.754 |
| Dense | 1.212 |
| 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 | 0.458 |
| Synth | 3.197 |
| Fsp3 | 0.15 |
| Mce-18 | 56 |
| Natural product-likeness | -1.341 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |