| General Information | |
|---|---|
| ZINC ID | ZINC000066111971 |
| Molecular Weight (Da) | 474 |
| SMILES | CC(=O)N[C@@H]1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)C1 |
| Molecular Formula | C23Cl1N5O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.982 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 2.412 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 100.52 |
| 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 | 0.78363514 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.2 |
| Xlogp3 | 3.04 |
| Wlogp | 3.42 |
| Mlogp | 1.58 |
| Silicos-it log p | 4.46 |
| Consensus log p | 3.34 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 0.0132 |
| Esol solubility (mol/l) | 0.0000278 |
| Esol class | Moderately |
| Ali log s | -4.82 |
| Ali solubility (mg/ml) | 0.00723 |
| Ali solubility (mol/l) | 0.0000153 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 0.000251 |
| Silicos-it solubility (mol/l) | 0.00000053 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.03 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.068 |
| Logd | 2.962 |
| Logp | 2.913 |
| F (20%) | 0.012 |
| F (30%) | 0.417 |
| Mdck | - |
| Ppb | 85.64% |
| Vdss | 2.821 |
| Fu | 10.46% |
| Cyp1a2-inh | 0.491 |
| Cyp1a2-sub | 0.515 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.101 |
| Cl | 3.539 |
| T12 | 0.062 |
| H-ht | 0.986 |
| Dili | 0.867 |
| Roa | 0.396 |
| Fdamdd | 0.942 |
| Skinsen | 0.114 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.924 |
| Bcf | 0.416 |
| Igc50 | 2.418 |
| Lc50 | 3.158 |
| Lc50dm | 3.836 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.518 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.177 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.342 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.724 |
| Sr-mmp | 0.264 |
| Sr-p53 | 0.104 |
| Vol | 451.411 |
| Dense | 1.048 |
| Flex | 0.259 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.586 |
| Synth | 3.456 |
| Fsp3 | 0.522 |
| Mce-18 | 91.371 |
| Natural product-likeness | -1.635 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |