| General Information | |
|---|---|
| ZINC ID | ZINC000071318139 |
| Molecular Weight (Da) | 402 |
| SMILES | CCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(F)cccc23)n1 |
| Molecular Formula | C22F1N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.929 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.911 |
| Activity (Ki) in nM | 79.4328 |
| Polar Surface Area (PSA) | 58.53 |
| 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 | 0.794 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.32 |
| Xlogp3 | 3.93 |
| Wlogp | 5.44 |
| Mlogp | 2.97 |
| Silicos-it log p | 5.71 |
| Consensus log p | 4.47 |
| Esol log s | -4.71 |
| Esol solubility (mg/ml) | 0.00777 |
| Esol solubility (mol/l) | 0.0000193 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00556 |
| Ali solubility (mol/l) | 0.0000139 |
| Ali class | Moderately |
| Silicos-it logsw | -6.7 |
| Silicos-it solubility (mg/ml) | 0.0000801 |
| Silicos-it solubility (mol/l) | 0.0000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.96 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.389 |
| Logd | 4.012 |
| Logp | 4.59 |
| F (20%) | 0.006 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 94.90% |
| Vdss | 2.64 |
| Fu | 3.48% |
| Cyp1a2-inh | 0.936 |
| Cyp1a2-sub | 0.881 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.169 |
| Cl | 11.191 |
| T12 | 0.019 |
| H-ht | 0.928 |
| Dili | 0.413 |
| Roa | 0.441 |
| Fdamdd | 0.857 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.864 |
| Bcf | 1.557 |
| Igc50 | 3.822 |
| Lc50 | 4.584 |
| Lc50dm | 6.278 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.29 |
| Nr-ahr | 0.303 |
| Nr-aromatase | 0.584 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.797 |
| Sr-are | 0.477 |
| Sr-atad5 | 0.131 |
| Sr-hse | 0.642 |
| Sr-mmp | 0.251 |
| Sr-p53 | 0.291 |
| Vol | 405.381 |
| Dense | 0.99 |
| Flex | 0.333 |
| 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 | 0.547 |
| Synth | 2.739 |
| Fsp3 | 0.5 |
| Mce-18 | 48.364 |
| Natural product-likeness | -1.817 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |