| General Information | |
|---|---|
| ZINC ID | ZINC000071295775 |
| Molecular Weight (Da) | 448 |
| SMILES | CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(C)CCO |
| Molecular Formula | C23Cl1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.738 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.083 |
| Activity (Ki) in nM | 6.3096 |
| Polar Surface Area (PSA) | 78.76 |
| 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 | 0.734 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.27 |
| Xlogp3 | 3.87 |
| Wlogp | 4.68 |
| Mlogp | 2.46 |
| Silicos-it log p | 5.84 |
| Consensus log p | 4.22 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.006 |
| Esol solubility (mol/l) | 0.0000134 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.00269 |
| Ali solubility (mol/l) | 0.00000601 |
| Ali class | Moderately |
| Silicos-it logsw | -6.82 |
| Silicos-it solubility (mg/ml) | 0.0000673 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.233 |
| Logd | 3.861 |
| Logp | 4.257 |
| F (20%) | 0.438 |
| F (30%) | 0.242 |
| Mdck | - |
| Ppb | 95.16% |
| Vdss | 2.902 |
| Fu | 2.19% |
| Cyp1a2-inh | 0.762 |
| Cyp1a2-sub | 0.897 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.38 |
| Cl | 9.948 |
| T12 | 0.031 |
| H-ht | 0.963 |
| Dili | 0.61 |
| Roa | 0.222 |
| Fdamdd | 0.727 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.488 |
| Bcf | 1.594 |
| Igc50 | 3.839 |
| Lc50 | 4.217 |
| Lc50dm | 4.308 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.367 |
| Nr-ahr | 0.515 |
| Nr-aromatase | 0.924 |
| Nr-er | 0.172 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.792 |
| Sr-are | 0.293 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.546 |
| Sr-mmp | 0.44 |
| Sr-p53 | 0.679 |
| Vol | 440.61 |
| Dense | 1.015 |
| 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 | 0.537 |
| Synth | 3.007 |
| Fsp3 | 0.522 |
| Mce-18 | 50.286 |
| Natural product-likeness | -1.447 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |