| General Information | |
|---|---|
| ZINC ID | ZINC000084619493 |
| Molecular Weight (Da) | 537 |
| SMILES | NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)ns2)CC1 |
| Molecular Formula | C23Cl1N6O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.123 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 1.819 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 151.04 |
| 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 | 0.78010529 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.07 |
| Xlogp3 | 1.81 |
| Wlogp | 2.41 |
| Mlogp | 0.68 |
| Silicos-it log p | 2.8 |
| Consensus log p | 2.15 |
| Esol log s | -4.14 |
| Esol solubility (mg/ml) | 0.0385 |
| Esol solubility (mol/l) | 0.0000717 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.0135 |
| Ali solubility (mol/l) | 0.000025 |
| Ali class | Moderately |
| Silicos-it logsw | -5.56 |
| Silicos-it solubility (mg/ml) | 0.00147 |
| Silicos-it solubility (mol/l) | 0.00000274 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.061 |
| Logd | 1.553 |
| Logp | 0.303 |
| F (20%) | 0.993 |
| F (30%) | 0.912 |
| Mdck | - |
| Ppb | 84.96% |
| Vdss | 3.325 |
| Fu | 14.52% |
| Cyp1a2-inh | 0.32 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.115 |
| Cl | 9.356 |
| T12 | 0.041 |
| H-ht | 0.975 |
| Dili | 0.69 |
| Roa | 0.476 |
| Fdamdd | 0.851 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.893 |
| Bcf | 0.075 |
| Igc50 | 2.137 |
| Lc50 | 2.695 |
| Lc50dm | 3.788 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.002 |
| Nr-er | 0.073 |
| Nr-er-lbd | 0.764 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.547 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.158 |
| Sr-mmp | 0.031 |
| Sr-p53 | 0.327 |
| Vol | 489.707 |
| Dense | 1.095 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.492 |
| Synth | 3.115 |
| Fsp3 | 0.522 |
| Mce-18 | 72.914 |
| Natural product-likeness | -1.834 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |