| General Information | |
|---|---|
| ZINC ID | ZINC000066105058 |
| Molecular Weight (Da) | 421 |
| SMILES | CN(CCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C20Cl1N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.314 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 2.77 |
| Activity (Ki) in nM | 79.4328 |
| Polar Surface Area (PSA) | 91.65 |
| 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 | 0.632 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.83 |
| Xlogp3 | 2.84 |
| Wlogp | 3.51 |
| Mlogp | 1.41 |
| Silicos-it log p | 4.36 |
| Consensus log p | 3.19 |
| Esol log s | -4.15 |
| Esol solubility (mg/ml) | 0.03 |
| Esol solubility (mol/l) | 0.0000713 |
| Esol class | Moderately |
| Ali log s | -4.42 |
| Ali solubility (mg/ml) | 0.0159 |
| Ali solubility (mol/l) | 0.0000378 |
| Ali class | Moderately |
| Silicos-it logsw | -5.68 |
| Silicos-it solubility (mg/ml) | 0.000869 |
| Silicos-it solubility (mol/l) | 0.00000207 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.85 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.946 |
| Logd | 3.064 |
| Logp | 3.088 |
| F (20%) | 0.072 |
| F (30%) | 0.026 |
| Mdck | - |
| Ppb | 88.11% |
| Vdss | 2.886 |
| Fu | 8.09% |
| Cyp1a2-inh | 0.924 |
| Cyp1a2-sub | 0.702 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.331 |
| Cl | 9.873 |
| T12 | 0.079 |
| H-ht | 0.977 |
| Dili | 0.66 |
| Roa | 0.212 |
| Fdamdd | 0.744 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.825 |
| Bcf | 1.002 |
| Igc50 | 2.635 |
| Lc50 | 3.174 |
| Lc50dm | 3.829 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.742 |
| Nr-aromatase | 0.515 |
| Nr-er | 0.1 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.246 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.839 |
| Sr-mmp | 0.314 |
| Sr-p53 | 0.082 |
| Vol | 399.719 |
| Dense | 1.051 |
| 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 | 2 |
| Qed | 0.631 |
| Synth | 3.039 |
| Fsp3 | 0.5 |
| Mce-18 | 49 |
| Natural product-likeness | -1.476 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |