| General Information | |
|---|---|
| ZINC ID | ZINC000040953307 |
| Molecular Weight (Da) | 416 |
| SMILES | O=C(Nc1cccc2ccccc12)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C24N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.344 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.107 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 68.5 |
| 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 | 1.04194188 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.25 |
| Xlogp3 | 3.01 |
| Wlogp | 2.8 |
| Mlogp | 3.18 |
| Silicos-it log p | 2.34 |
| Consensus log p | 2.92 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 1.75E-02 |
| Esol solubility (mol/l) | 4.21E-05 |
| Esol class | Moderately |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 3.21E-02 |
| Ali solubility (mol/l) | 7.71E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 2.27E-04 |
| Silicos-it solubility (mol/l) | 5.46E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.7 |
| 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 | 1 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.712 |
| Logd | 3.526 |
| Logp | 4.01 |
| F (20%) | 0.282 |
| F (30%) | 0.156 |
| Mdck | 3.14E-05 |
| Ppb | 0.9513 |
| Vdss | 1.454 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.301 |
| Cyp1a2-sub | 0.503 |
| Cyp2c19-inh | 0.663 |
| Cyp2c19-sub | 0.56 |
| Cl | 6.037 |
| T12 | 0.549 |
| H-ht | 0.799 |
| Dili | 0.958 |
| Roa | 0.052 |
| Fdamdd | 0.069 |
| Skinsen | 0.333 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.365 |
| Bcf | 1.055 |
| Igc50 | 3.135 |
| Lc50 | 4.513 |
| Lc50dm | 4.101 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.061 |
| Nr-ahr | 0.88 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.601 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.304 |
| Sr-p53 | 0.409 |
| Vol | 424.871 |
| Dense | 0.98 |
| Flex | 29 |
| Nstereo | 0.207 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.554 |
| Fsp3 | 2.316 |
| Mce-18 | 0.25 |
| Natural product-likeness | 56.667 |
| Alarm nmr | -1.364 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |