| General Information | |
|---|---|
| ZINC ID | ZINC000040865511 |
| Molecular Weight (Da) | 447 |
| SMILES | CCOc1ccc(Cc2nc3cc(N(C)C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C27N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.42 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.208 |
| Activity (Ki) in nM | 3.311 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96940642 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.27 |
| Xlogp3 | 4.63 |
| Wlogp | 5.03 |
| Mlogp | 4.04 |
| Silicos-it log p | 4.24 |
| Consensus log p | 4.44 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 0.00241 |
| Esol solubility (mol/l) | 0.00000539 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.0017 |
| Ali solubility (mol/l) | 0.00000382 |
| Ali class | Moderately |
| Silicos-it logsw | -6.82 |
| Silicos-it solubility (mg/ml) | 0.0000677 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| 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 | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.448 |
| Logd | 3.914 |
| Logp | 5.346 |
| F (20%) | 0.144 |
| F (30%) | 0.969 |
| Mdck | 1.58E-05 |
| Ppb | 0.9635 |
| Vdss | 0.692 |
| Fu | 0.0226 |
| Cyp1a2-inh | 0.172 |
| Cyp1a2-sub | 0.898 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.536 |
| Cl | 5.867 |
| T12 | 0.396 |
| H-ht | 0.887 |
| Dili | 0.725 |
| Roa | 0.702 |
| Fdamdd | 0.897 |
| Skinsen | 0.137 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.938 |
| Bcf | 2.547 |
| Igc50 | 4.69 |
| Lc50 | 5.905 |
| Lc50dm | 5.218 |
| Nr-ar | 0.102 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.332 |
| Nr-aromatase | 0.877 |
| Nr-er | 0.51 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.872 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.642 |
| Sr-mmp | 0.777 |
| Sr-p53 | 0.888 |
| Vol | 473.242 |
| Dense | 0.943 |
| Flex | 0.346 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.483 |
| Synth | 2.484 |
| Fsp3 | 0.481 |
| Mce-18 | 62.4 |
| Natural product-likeness | -1.524 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |