| General Information | |
|---|---|
| ZINC ID | ZINC000042989601 |
| Molecular Weight (Da) | 395 |
| SMILES | CN(Cc1ccccc1)C(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C24N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.294 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.002 |
| Activity (Ki) in nM | 524.807 |
| Polar Surface Area (PSA) | 41.37 |
| 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 | 0.75311756 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.91 |
| Xlogp3 | 3.62 |
| Wlogp | 3.74 |
| Mlogp | 3.36 |
| Silicos-it log p | 3.8 |
| Consensus log p | 3.68 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 1.89E-02 |
| Esol solubility (mol/l) | 4.79E-05 |
| Esol class | Moderately |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 2.63E-02 |
| Ali solubility (mol/l) | 6.66E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 7.59E-04 |
| Silicos-it solubility (mol/l) | 1.92E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.14 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.437 |
| Logd | 4.01 |
| Logp | 4.45 |
| F (20%) | 0.019 |
| F (30%) | 0.991 |
| Mdck | 1.76E-05 |
| Ppb | 0.8835 |
| Vdss | 1.262 |
| Fu | 0.0802 |
| Cyp1a2-inh | 0.074 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.87 |
| Cl | 7.198 |
| T12 | 0.836 |
| H-ht | 0.754 |
| Dili | 0.178 |
| Roa | 0.604 |
| Fdamdd | 0.918 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.902 |
| Bcf | 1.345 |
| Igc50 | 2.845 |
| Lc50 | 3.981 |
| Lc50dm | 3.357 |
| Nr-ar | 0.505 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.095 |
| Nr-aromatase | 0.051 |
| Nr-er | 0.162 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.396 |
| Sr-are | 0.447 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.604 |
| Sr-mmp | 0.076 |
| Sr-p53 | 0.008 |
| Vol | 426.393 |
| Dense | 0.925 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.75 |
| Fsp3 | 2.76 |
| Mce-18 | 0.583 |
| Natural product-likeness | 55.579 |
| Alarm nmr | -1.312 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |