| General Information | |
|---|---|
| ZINC ID | ZINC000084567182 |
| Molecular Weight (Da) | 488 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CCN(C3CCOCC3)C2)CC1 |
| Molecular Formula | C26N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.86 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 3.118 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 80.23 |
| 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 | 0.42730683 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.05 |
| Xlogp3 | 3.53 |
| Wlogp | 3.8 |
| Mlogp | 3.25 |
| Silicos-it log p | 2.8 |
| Consensus log p | 3.49 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 0.00543 |
| Esol solubility (mol/l) | 0.0000111 |
| Esol class | Moderately |
| Ali log s | -4.9 |
| Ali solubility (mg/ml) | 0.00615 |
| Ali solubility (mol/l) | 0.0000126 |
| Ali class | Moderately |
| Silicos-it logsw | -4.94 |
| Silicos-it solubility (mg/ml) | 0.00565 |
| Silicos-it solubility (mol/l) | 0.0000116 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.718 |
| Logd | 3.139 |
| Logp | 3.801 |
| F (20%) | 0.213 |
| F (30%) | 0.033 |
| Mdck | - |
| Ppb | 52.20% |
| Vdss | 1.739 |
| Fu | 49.10% |
| Cyp1a2-inh | 0.029 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.164 |
| Cyp2c19-sub | 0.774 |
| Cl | 5.797 |
| T12 | 0.141 |
| H-ht | 0.985 |
| Dili | 0.931 |
| Roa | 0.777 |
| Fdamdd | 0.92 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.246 |
| Bcf | 1.11 |
| Igc50 | 2.687 |
| Lc50 | 4.264 |
| Lc50dm | 3.684 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.121 |
| Nr-aromatase | 0.476 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.755 |
| Nr-ppar-gamma | 0.338 |
| Sr-are | 0.595 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.119 |
| Sr-mmp | 0.134 |
| Sr-p53 | 0.41 |
| Vol | 488.948 |
| Dense | 0.997 |
| Flex | 0.167 |
| 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 | 0.659 |
| Synth | 2.917 |
| Fsp3 | 0.654 |
| Mce-18 | 78.14 |
| Natural product-likeness | -0.871 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |