| General Information | |
|---|---|
| ZINC ID | ZINC000071282058 |
| Molecular Weight (Da) | 418 |
| SMILES | CCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1 |
| Molecular Formula | C22Cl1N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.518 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.37 |
| Activity (Ki) in nM | 25.1189 |
| Polar Surface Area (PSA) | 58.53 |
| 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 | 0.891 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.39 |
| Xlogp3 | 4.46 |
| Wlogp | 5.53 |
| Mlogp | 3.08 |
| Silicos-it log p | 5.92 |
| Consensus log p | 4.68 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00296 |
| Esol solubility (mol/l) | 0.00000709 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 0.00163 |
| Ali solubility (mol/l) | 0.0000039 |
| Ali class | Moderately |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 0.0000397 |
| Silicos-it solubility (mol/l) | 9.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.977 |
| Logd | 4.275 |
| Logp | 5.022 |
| F (20%) | 0.007 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 96.35% |
| Vdss | 2.901 |
| Fu | 1.68% |
| Cyp1a2-inh | 0.943 |
| Cyp1a2-sub | 0.872 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.137 |
| Cl | 10.763 |
| T12 | 0.018 |
| H-ht | 0.914 |
| Dili | 0.695 |
| Roa | 0.354 |
| Fdamdd | 0.784 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.892 |
| Bcf | 1.904 |
| Igc50 | 4.331 |
| Lc50 | 5.161 |
| Lc50dm | 5.221 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.262 |
| Nr-ahr | 0.414 |
| Nr-aromatase | 0.731 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.056 |
| Nr-ppar-gamma | 0.664 |
| Sr-are | 0.623 |
| Sr-atad5 | 0.384 |
| Sr-hse | 0.723 |
| Sr-mmp | 0.261 |
| Sr-p53 | 0.455 |
| Vol | 414.524 |
| Dense | 1.006 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.494 |
| Synth | 2.733 |
| Fsp3 | 0.5 |
| Mce-18 | 48.364 |
| Natural product-likeness | -1.758 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |