| General Information | |
|---|---|
| ZINC ID | ZINC000040392858 |
| Molecular Weight (Da) | 420 |
| SMILES | CCOc1ccc(Cc2nc3cc(N(C)C(=O)CC(C)C)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C26N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.068 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 31 |
| LogP | 5.32 |
| Activity (Ki) in nM | 2.692 |
| 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 | 0.77815705 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.16 |
| Xlogp3 | 5.04 |
| Wlogp | 5.38 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4.73 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 2.03E-03 |
| Esol solubility (mol/l) | 4.85E-06 |
| Esol class | Moderately |
| Ali log s | -5.78 |
| Ali solubility (mg/ml) | 7.03E-04 |
| Ali solubility (mol/l) | 1.68E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 1.88E-05 |
| Silicos-it solubility (mol/l) | 4.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.754 |
| Logd | 4.305 |
| Logp | 5.231 |
| F (20%) | 0.033 |
| F (30%) | 0.558 |
| Mdck | 1.93E-05 |
| Ppb | 0.9656 |
| Vdss | 0.754 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.811 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.596 |
| Cl | 8.999 |
| T12 | 0.188 |
| H-ht | 0.602 |
| Dili | 0.51 |
| Roa | 0.776 |
| Fdamdd | 0.911 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.9 |
| Bcf | 3.118 |
| Igc50 | 4.824 |
| Lc50 | 6.073 |
| Lc50dm | 6.098 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.413 |
| Nr-aromatase | 0.68 |
| Nr-er | 0.517 |
| Nr-er-lbd | 0.482 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.798 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.354 |
| Sr-mmp | 0.74 |
| Sr-p53 | 0.885 |
| Vol | 453.505 |
| Dense | 0.924 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.464 |
| Fsp3 | 2.45 |
| Mce-18 | 0.462 |
| Natural product-likeness | 49.632 |
| Alarm nmr | -1.443 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |