| General Information | |
|---|---|
| ZINC ID | ZINC000071295560 |
| Molecular Weight (Da) | 450 |
| SMILES | OCCN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1 |
| Molecular Formula | C22Cl1N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.606 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 2.594 |
| Activity (Ki) in nM | 50.1187 |
| Polar Surface Area (PSA) | 98.99 |
| 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 | 0.626 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.72 |
| Xlogp3 | 2.36 |
| Wlogp | 3.48 |
| Mlogp | 1.44 |
| Silicos-it log p | 4.71 |
| Consensus log p | 3.14 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 0.061 |
| Esol solubility (mol/l) | 0.000135 |
| Esol class | Soluble |
| Ali log s | -4.08 |
| Ali solubility (mg/ml) | 0.0375 |
| Ali solubility (mol/l) | 0.0000834 |
| Ali class | Moderately |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 0.000599 |
| Silicos-it solubility (mol/l) | 0.00000133 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.37 |
| 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 | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.856 |
| Logd | 3.101 |
| Logp | 3.21 |
| F (20%) | 0.324 |
| F (30%) | 0.326 |
| Mdck | - |
| Ppb | 88.85% |
| Vdss | 1.991 |
| Fu | 5.62% |
| Cyp1a2-inh | 0.869 |
| Cyp1a2-sub | 0.451 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.068 |
| Cl | 9.358 |
| T12 | 0.049 |
| H-ht | 0.96 |
| Dili | 0.617 |
| Roa | 0.217 |
| Fdamdd | 0.17 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.58 |
| Bcf | 0.807 |
| Igc50 | 3.019 |
| Lc50 | 3.473 |
| Lc50dm | 3.6 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.059 |
| Nr-ahr | 0.382 |
| Nr-aromatase | 0.679 |
| Nr-er | 0.157 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.694 |
| Sr-are | 0.445 |
| Sr-atad5 | 0.068 |
| Sr-hse | 0.711 |
| Sr-mmp | 0.222 |
| Sr-p53 | 0.632 |
| Vol | 432.105 |
| Dense | 1.039 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.522 |
| Synth | 2.875 |
| Fsp3 | 0.5 |
| Mce-18 | 48.364 |
| Natural product-likeness | -1.6 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |