| General Information | |
|---|---|
| ZINC ID | ZINC000095562728 |
| Molecular Weight (Da) | 441 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1c(Cl)cccc1Cl |
| 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 | 691.831 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92395567 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.02 |
| 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) | 0.00938 |
| Esol solubility (mol/l) | 0.0000212 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00361 |
| Ali solubility (mol/l) | 0.00000818 |
| Ali class | Moderately |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000436 |
| Silicos-it solubility (mol/l) | 0.00000098 |
| 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 | -6.343 |
| Logd | 3.031 |
| Logp | 2.881 |
| F (20%) | 0.053 |
| F (30%) | 0.12 |
| Mdck | 3.37E-05 |
| Ppb | 0.9774 |
| Vdss | 1.206 |
| Fu | 0.0272 |
| Cyp1a2-inh | 0.69 |
| Cyp1a2-sub | 0.722 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.531 |
| Cl | 3.321 |
| T12 | 0.066 |
| H-ht | 0.958 |
| Dili | 0.951 |
| Roa | 0.877 |
| Fdamdd | 0.029 |
| Skinsen | 0.226 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.036 |
| Bcf | 1.076 |
| Igc50 | 3.518 |
| Lc50 | 4.196 |
| Lc50dm | 4.32 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.613 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.71 |
| Nr-er | 0.541 |
| Nr-er-lbd | 0.628 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.446 |
| Sr-atad5 | 0.071 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.438 |
| Sr-p53 | 0.59 |
| Vol | 390.585 |
| Dense | 1.127 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.786 |
| Synth | 2.532 |
| Fsp3 | 0.368 |
| Mce-18 | 55.846 |
| Natural product-likeness | -1.938 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |