| General Information | |
|---|---|
| ZINC ID | ZINC000095563515 |
| Molecular Weight (Da) | 441 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccc(Cl)cc1Cl |
| Molecular Formula | C19Cl2N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.276 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 2.978 |
| Activity (Ki) in nM | 9332.543 |
| Polar Surface Area (PSA) | 96.11 |
| 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 | 0.89603263 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.04 |
| Xlogp3 | 3.39 |
| Wlogp | 3.13 |
| Mlogp | 2.35 |
| Silicos-it log p | 5.1 |
| Consensus log p | 3.4 |
| Esol log s | -4.67 |
| Esol solubility (mg/ml) | 9.38E-03 |
| Esol solubility (mol/l) | 2.12E-05 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 3.61E-03 |
| Ali solubility (mol/l) | 8.18E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 4.36E-04 |
| Silicos-it solubility (mol/l) | 9.89E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.59 |
| 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 | 1 |
| Synthetic accessibility | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.813 |
| Logd | 3.241 |
| Logp | 3.763 |
| F (20%) | 0.02 |
| F (30%) | 0.068 |
| Mdck | 3.61E-05 |
| Ppb | 0.98 |
| Vdss | 1.145 |
| Fu | 0.0287 |
| Cyp1a2-inh | 0.68 |
| Cyp1a2-sub | 0.574 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.464 |
| Cl | 3.314 |
| T12 | 0.074 |
| H-ht | 0.962 |
| Dili | 0.947 |
| Roa | 0.872 |
| Fdamdd | 0.033 |
| Skinsen | 0.161 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.03 |
| Bcf | 1.162 |
| Igc50 | 3.389 |
| Lc50 | 4.125 |
| Lc50dm | 4.581 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.633 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.616 |
| Nr-er | 0.636 |
| Nr-er-lbd | 0.633 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.481 |
| Sr-atad5 | 0.175 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.547 |
| Sr-p53 | 0.677 |
| Vol | 390.585 |
| Dense | 1.127 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.786 |
| Fsp3 | 2.47 |
| Mce-18 | 0.368 |
| Natural product-likeness | 55.846 |
| Alarm nmr | -2.158 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |