| General Information | |
|---|---|
| ZINC ID | ZINC000082149121 |
| Molecular Weight (Da) | 489 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCOCC3)C2)CC1 |
| Molecular Formula | C25N4O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.891 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 1.982 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 83.47 |
| 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 | 0.413 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.04 |
| Xlogp3 | 2.64 |
| Wlogp | 2.87 |
| Mlogp | 2.66 |
| Silicos-it log p | 1.35 |
| Consensus log p | 2.71 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 0.0195 |
| Esol solubility (mol/l) | 0.0000399 |
| Esol class | Moderately |
| Ali log s | -4.04 |
| Ali solubility (mg/ml) | 0.0442 |
| Ali solubility (mol/l) | 0.0000904 |
| Ali class | Moderately |
| Silicos-it logsw | -4.22 |
| Silicos-it solubility (mg/ml) | 0.0292 |
| Silicos-it solubility (mol/l) | 0.0000598 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.41 |
| 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 | 4.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.723 |
| Logd | 2.87 |
| Logp | 3.409 |
| F (20%) | 0.822 |
| F (30%) | 0.979 |
| Mdck | - |
| Ppb | 65.35% |
| Vdss | 2.063 |
| Fu | 33.43% |
| Cyp1a2-inh | 0.025 |
| Cyp1a2-sub | 0.158 |
| Cyp2c19-inh | 0.086 |
| Cyp2c19-sub | 0.914 |
| Cl | 7.026 |
| T12 | 0.324 |
| H-ht | 0.983 |
| Dili | 0.964 |
| Roa | 0.069 |
| Fdamdd | 0.922 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.389 |
| Bcf | 1.149 |
| Igc50 | 2.512 |
| Lc50 | 3.792 |
| Lc50dm | 3.599 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.398 |
| Nr-aromatase | 0.967 |
| Nr-er | 0.182 |
| Nr-er-lbd | 0.095 |
| Nr-ppar-gamma | 0.505 |
| Sr-are | 0.657 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.963 |
| Sr-mmp | 0.457 |
| Sr-p53 | 0.89 |
| Vol | 482.648 |
| Dense | 1.012 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.662 |
| Synth | 2.916 |
| Fsp3 | 0.64 |
| Mce-18 | 79.024 |
| Natural product-likeness | -1.013 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |