| General Information | |
|---|---|
| ZINC ID | ZINC000084587622 |
| Molecular Weight (Da) | 489 |
| SMILES | NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)CC1 |
| Molecular Formula | C23Cl1N6O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.101 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 2.09 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 117.75 |
| 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 | 0.777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.72 |
| Xlogp3 | 2.28 |
| Wlogp | 1.93 |
| Mlogp | 0.79 |
| Silicos-it log p | 3.5 |
| Consensus log p | 2.45 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 0.0338 |
| Esol solubility (mol/l) | 0.0000691 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 0.0199 |
| Ali solubility (mol/l) | 0.0000407 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 0.0018 |
| Silicos-it solubility (mol/l) | 0.00000369 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 1 |
| Synthetic accessibility | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.278 |
| Logd | 2.542 |
| Logp | 2.397 |
| F (20%) | 0.34 |
| F (30%) | 0.102 |
| Mdck | - |
| Ppb | 90.27% |
| Vdss | 2.338 |
| Fu | 7.94% |
| Cyp1a2-inh | 0.404 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.092 |
| Cl | 10.647 |
| T12 | 0.027 |
| H-ht | 0.975 |
| Dili | 0.368 |
| Roa | 0.639 |
| Fdamdd | 0.849 |
| Skinsen | 0.103 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.925 |
| Bcf | 0.626 |
| Igc50 | 2.102 |
| Lc50 | 2.702 |
| Lc50dm | 3.76 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.308 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.105 |
| Nr-er-lbd | 0.161 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.158 |
| Sr-mmp | 0.073 |
| Sr-p53 | 0.113 |
| Vol | 462.408 |
| Dense | 1.056 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.55 |
| Synth | 2.984 |
| Fsp3 | 0.522 |
| Mce-18 | 65.371 |
| Natural product-likeness | -1.597 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |