| General Information | |
|---|---|
| ZINC ID | ZINC000066105056 |
| Molecular Weight (Da) | 435 |
| SMILES | COCCN(C)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 |
| Molecular Formula | C21Cl1N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.065 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.179 |
| Activity (Ki) in nM | 79.4328 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.52 |
| Xlogp3 | 3.38 |
| Wlogp | 4.17 |
| Mlogp | 1.63 |
| Silicos-it log p | 4.9 |
| Consensus log p | 3.72 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0139 |
| Esol solubility (mol/l) | 0.0000319 |
| Esol class | Moderately |
| Ali log s | -4.75 |
| Ali solubility (mg/ml) | 0.00769 |
| Ali solubility (mol/l) | 0.0000177 |
| Ali class | Moderately |
| Silicos-it logsw | -6.37 |
| Silicos-it solubility (mg/ml) | 0.000184 |
| Silicos-it solubility (mol/l) | 0.00000042 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.55 |
| 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 | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.912 |
| Logd | 3.315 |
| Logp | 3.49 |
| F (20%) | 0.01 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 92.19% |
| Vdss | 2.446 |
| Fu | 5.38% |
| Cyp1a2-inh | 0.897 |
| Cyp1a2-sub | 0.855 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.462 |
| Cl | 8.228 |
| T12 | 0.037 |
| H-ht | 0.974 |
| Dili | 0.66 |
| Roa | 0.258 |
| Fdamdd | 0.676 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.795 |
| Bcf | 1.596 |
| Igc50 | 2.777 |
| Lc50 | 3.507 |
| Lc50dm | 4.24 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.548 |
| Nr-aromatase | 0.811 |
| Nr-er | 0.109 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.342 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.775 |
| Sr-mmp | 0.39 |
| Sr-p53 | 0.198 |
| Vol | 417.015 |
| Dense | 1.041 |
| 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 | 2 |
| Qed | 0.528 |
| Synth | 3.009 |
| Fsp3 | 0.524 |
| Mce-18 | 48.562 |
| Natural product-likeness | -1.602 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |