| General Information | |
|---|---|
| ZINC ID | ZINC000013984533 |
| Molecular Weight (Da) | 434 |
| SMILES | COCCN(C)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1 |
| Molecular Formula | C22Cl1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.065 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.542 |
| Activity (Ki) in nM | 6.3096 |
| Polar Surface Area (PSA) | 67.76 |
| 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 | 0.727 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.6 |
| Xlogp3 | 3.58 |
| Wlogp | 4.77 |
| Mlogp | 2.25 |
| Silicos-it log p | 5.46 |
| Consensus log p | 4.13 |
| Esol log s | -4.62 |
| Esol solubility (mg/ml) | 0.0105 |
| Esol solubility (mol/l) | 0.0000242 |
| Esol class | Moderately |
| Ali log s | -4.69 |
| Ali solubility (mg/ml) | 0.00888 |
| Ali solubility (mol/l) | 0.0000205 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000777 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.41 |
| 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 | 3 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.409 |
| Logd | 3.579 |
| Logp | 4.14 |
| F (20%) | 0.014 |
| F (30%) | 0.018 |
| Mdck | - |
| Ppb | 94.09% |
| Vdss | 2.46 |
| Fu | 2.56% |
| Cyp1a2-inh | 0.872 |
| Cyp1a2-sub | 0.876 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.728 |
| Cl | 8.96 |
| T12 | 0.018 |
| H-ht | 0.908 |
| Dili | 0.791 |
| Roa | 0.244 |
| Fdamdd | 0.729 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.796 |
| Bcf | 2.074 |
| Igc50 | 4.026 |
| Lc50 | 4.833 |
| Lc50dm | 5.016 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.187 |
| Nr-ahr | 0.208 |
| Nr-aromatase | 0.801 |
| Nr-er | 0.239 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.248 |
| Sr-are | 0.427 |
| Sr-atad5 | 0.053 |
| Sr-hse | 0.466 |
| Sr-mmp | 0.397 |
| Sr-p53 | 0.646 |
| Vol | 423.314 |
| Dense | 1.023 |
| Flex | 0.381 |
| 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 | 0.505 |
| Synth | 2.769 |
| Fsp3 | 0.5 |
| Mce-18 | 48.364 |
| Natural product-likeness | -1.851 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |