| General Information | |
|---|---|
| ZINC ID | ZINC000066073746 |
| Molecular Weight (Da) | 483 |
| SMILES | COCCN(C)Cc1nc(-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C21Cl1N4O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.088 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 2.908 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 113.94 |
| 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 | 0.73703157 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.78 |
| Xlogp3 | 2.9 |
| Wlogp | 4.65 |
| Mlogp | 1.49 |
| Silicos-it log p | 4.21 |
| Consensus log p | 3.4 |
| Esol log s | -4.47 |
| Esol solubility (mg/ml) | 0.0164 |
| Esol solubility (mol/l) | 0.000034 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.00538 |
| Ali solubility (mol/l) | 0.0000111 |
| Ali class | Moderately |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 0.00015 |
| Silicos-it solubility (mol/l) | 0.00000031 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.19 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.139 |
| Logd | 2.613 |
| Logp | 1.674 |
| F (20%) | 0.008 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 88.14% |
| Vdss | 2.574 |
| Fu | 8.48% |
| Cyp1a2-inh | 0.859 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.703 |
| Cl | 7.017 |
| T12 | 0.058 |
| H-ht | 0.973 |
| Dili | 0.917 |
| Roa | 0.27 |
| Fdamdd | 0.705 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.873 |
| Bcf | 0.266 |
| Igc50 | 2.725 |
| Lc50 | 3.443 |
| Lc50dm | 4.186 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.138 |
| Nr-aromatase | 0.148 |
| Nr-er | 0.086 |
| Nr-er-lbd | 0.301 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.449 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.823 |
| Sr-mmp | 0.158 |
| Sr-p53 | 0.63 |
| Vol | 444.314 |
| Dense | 1.085 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.487 |
| Synth | 3.141 |
| Fsp3 | 0.524 |
| Mce-18 | 55.5 |
| Natural product-likeness | -1.871 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |