| General Information | |
|---|---|
| ZINC ID | ZINC000040380016 |
| Molecular Weight (Da) | 404 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N4CCCC4)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.227 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.494 |
| Activity (Ki) in nM | 6.166 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.75723248 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.81 |
| Xlogp3 | 4.36 |
| Wlogp | 4.23 |
| Mlogp | 3.63 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.17 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 4.73E-03 |
| Esol solubility (mol/l) | 1.17E-05 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 3.43E-03 |
| Ali solubility (mol/l) | 8.51E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 5.61E-05 |
| Silicos-it solubility (mol/l) | 1.39E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 3 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.204 |
| Logd | 3.416 |
| Logp | 4.431 |
| F (20%) | 0.016 |
| F (30%) | 0.379 |
| Mdck | 1.68E-05 |
| Ppb | 0.9428 |
| Vdss | 0.986 |
| Fu | 0.0311 |
| Cyp1a2-inh | 0.188 |
| Cyp1a2-sub | 0.67 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.104 |
| Cl | 4.82 |
| T12 | 0.264 |
| H-ht | 0.864 |
| Dili | 0.458 |
| Roa | 0.841 |
| Fdamdd | 0.901 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.885 |
| Bcf | 2.267 |
| Igc50 | 4.647 |
| Lc50 | 5.475 |
| Lc50dm | 5.381 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.218 |
| Nr-aromatase | 0.886 |
| Nr-er | 0.357 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.742 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.651 |
| Sr-mmp | 0.422 |
| Sr-p53 | 0.668 |
| Vol | 427.653 |
| Dense | 0.943 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.576 |
| Fsp3 | 2.189 |
| Mce-18 | 0.44 |
| Natural product-likeness | 59.722 |
| Alarm nmr | -1.622 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |