| General Information | |
|---|---|
| ZINC ID | ZINC000040393944 |
| Molecular Weight (Da) | 435 |
| SMILES | CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(CC)CC)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C26N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.775 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 5.989 |
| Activity (Ki) in nM | 1.995 |
| 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 | 0.81464809 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.53 |
| Xlogp3 | 4.52 |
| Wlogp | 5.27 |
| Mlogp | 3.84 |
| Silicos-it log p | 4.18 |
| Consensus log p | 4.47 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 4.32E-03 |
| Esol solubility (mol/l) | 9.93E-06 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 2.16E-03 |
| Ali solubility (mol/l) | 4.96E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 4.08E-05 |
| Silicos-it solubility (mol/l) | 9.40E-08 |
| 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 | 1 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.194 |
| Logd | 3.943 |
| Logp | 5.007 |
| F (20%) | 0.009 |
| F (30%) | 0.559 |
| Mdck | 1.66E-05 |
| Ppb | 0.9605 |
| Vdss | 0.812 |
| Fu | 0.0209 |
| Cyp1a2-inh | 0.341 |
| Cyp1a2-sub | 0.864 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.784 |
| Cl | 8.291 |
| T12 | 0.39 |
| H-ht | 0.648 |
| Dili | 0.863 |
| Roa | 0.33 |
| Fdamdd | 0.87 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.941 |
| Bcf | 2.854 |
| Igc50 | 4.447 |
| Lc50 | 6.097 |
| Lc50dm | 6.578 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.533 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.49 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.095 |
| Sr-are | 0.75 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.714 |
| Sr-mmp | 0.764 |
| Sr-p53 | 0.88 |
| Vol | 464.502 |
| Dense | 0.935 |
| Flex | 20 |
| Nstereo | 0.55 |
| 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 | 0.457 |
| Fsp3 | 2.544 |
| Mce-18 | 0.462 |
| Natural product-likeness | 49.632 |
| Alarm nmr | -1.459 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |