| General Information | |
|---|---|
| ZINC ID | ZINC000071317784 |
| Molecular Weight (Da) | 411 |
| SMILES | CCc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C23N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.399 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.049 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 71.42 |
| 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 | 0.664 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.2 |
| Xlogp3 | 4.18 |
| Wlogp | 4.21 |
| Mlogp | 2.39 |
| Silicos-it log p | 5.48 |
| Consensus log p | 4.09 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 0.0043 |
| Esol solubility (mol/l) | 0.0000105 |
| Esol class | Moderately |
| Ali log s | -5.39 |
| Ali solubility (mg/ml) | 0.00168 |
| Ali solubility (mol/l) | 0.00000409 |
| Ali class | Moderately |
| Silicos-it logsw | -6.36 |
| Silicos-it solubility (mg/ml) | 0.00018 |
| Silicos-it solubility (mol/l) | 0.00000044 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| 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 | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.187 |
| Logd | 3.93 |
| Logp | 4.508 |
| F (20%) | 0.05 |
| F (30%) | 0.032 |
| Mdck | - |
| Ppb | 94.23% |
| Vdss | 2.827 |
| Fu | 4.23% |
| Cyp1a2-inh | 0.706 |
| Cyp1a2-sub | 0.729 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.063 |
| Cl | 8.231 |
| T12 | 0.026 |
| H-ht | 0.977 |
| Dili | 0.376 |
| Roa | 0.38 |
| Fdamdd | 0.866 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.788 |
| Bcf | 1.409 |
| Igc50 | 3.314 |
| Lc50 | 3.638 |
| Lc50dm | 4.254 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.756 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.207 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.638 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.881 |
| Sr-mmp | 0.491 |
| Sr-p53 | 0.199 |
| Vol | 419.049 |
| Dense | 0.979 |
| 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 | 2 |
| Qed | 0.588 |
| Synth | 2.897 |
| Fsp3 | 0.565 |
| Mce-18 | 60 |
| Natural product-likeness | -1.33 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |