| General Information | |
|---|---|
| ZINC ID | ZINC000040955625 |
| Molecular Weight (Da) | 394 |
| SMILES | c1csc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)c1 |
| Molecular Formula | C21N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.985 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 2.913 |
| Activity (Ki) in nM | 6760.83 |
| Polar Surface Area (PSA) | 84.56 |
| 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 | 0.87472397 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.99 |
| Xlogp3 | 3.15 |
| Wlogp | 3.3 |
| Mlogp | 2.17 |
| Silicos-it log p | 4.48 |
| Consensus log p | 3.42 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 0.0166 |
| Esol solubility (mol/l) | 0.000042 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.01 |
| Ali solubility (mol/l) | 0.0000254 |
| Ali class | Moderately |
| Silicos-it logsw | -6.56 |
| Silicos-it solubility (mg/ml) | 0.000109 |
| Silicos-it solubility (mol/l) | 0.00000027 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.301 |
| Logd | 3.67 |
| Logp | 3.597 |
| F (20%) | 0.069 |
| F (30%) | 0.134 |
| Mdck | - |
| Ppb | 95.20% |
| Vdss | 2.402 |
| Fu | 3.68% |
| Cyp1a2-inh | 0.755 |
| Cyp1a2-sub | 0.6 |
| Cyp2c19-inh | 0.828 |
| Cyp2c19-sub | 0.075 |
| Cl | 8.179 |
| T12 | 0.142 |
| H-ht | 0.839 |
| Dili | 0.975 |
| Roa | 0.304 |
| Fdamdd | 0.024 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.856 |
| Bcf | 1.099 |
| Igc50 | 2.588 |
| Lc50 | 3.229 |
| Lc50dm | 3.578 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.896 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.894 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.092 |
| Sr-are | 0.869 |
| Sr-atad5 | 0.15 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.058 |
| Sr-p53 | 0.039 |
| Vol | 387.975 |
| Dense | 1.016 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.499 |
| Synth | 2.53 |
| Fsp3 | 0.333 |
| Mce-18 | 52.571 |
| Natural product-likeness | -2.365 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |