| General Information | |
|---|---|
| ZINC ID | ZINC000042889154 |
| Molecular Weight (Da) | 449 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCN2C)cc1 |
| Molecular Formula | C27N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.47 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 33 |
| LogP | 4.539 |
| Activity (Ki) in nM | 3.388 |
| Polar Surface Area (PSA) | 50.6 |
| 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 | 0.78695362 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.5 |
| Xlogp3 | 4.45 |
| Wlogp | 4.22 |
| Mlogp | 3.23 |
| Silicos-it log p | 4.48 |
| Consensus log p | 4.18 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 3.55E-03 |
| Esol solubility (mol/l) | 7.92E-06 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 2.63E-03 |
| Ali solubility (mol/l) | 5.87E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 2.29E-05 |
| Silicos-it solubility (mol/l) | 5.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.622 |
| Logd | 3.036 |
| Logp | 3.618 |
| F (20%) | 0.035 |
| F (30%) | 0.055 |
| Mdck | 1.25E-05 |
| Ppb | 0.6697 |
| Vdss | 2.034 |
| Fu | 0.1806 |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.552 |
| Cyp2c19-inh | 0.362 |
| Cyp2c19-sub | 0.834 |
| Cl | 7.262 |
| T12 | 0.633 |
| H-ht | 0.722 |
| Dili | 0.463 |
| Roa | 0.328 |
| Fdamdd | 0.662 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.951 |
| Bcf | 1.692 |
| Igc50 | 4.157 |
| Lc50 | 5.347 |
| Lc50dm | 5.537 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.323 |
| Nr-aromatase | 0.023 |
| Nr-er | 0.149 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.368 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.219 |
| Sr-p53 | 0.413 |
| Vol | 481.798 |
| Dense | 0.93 |
| Flex | 22 |
| Nstereo | 0.455 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.48 |
| Fsp3 | 2.884 |
| Mce-18 | 0.481 |
| Natural product-likeness | 73.6 |
| Alarm nmr | -1.492 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |