| General Information | |
|---|---|
| ZINC ID | ZINC000045496647 |
| Molecular Weight (Da) | 449 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1 |
| Molecular Formula | C27N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.777 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 33 |
| LogP | 4.459 |
| Activity (Ki) in nM | 12.882 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.77216172 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.56 |
| Xlogp3 | 4.34 |
| Wlogp | 4.27 |
| Mlogp | 3.23 |
| Silicos-it log p | 4.76 |
| Consensus log p | 4.23 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 4.17E-03 |
| Esol solubility (mol/l) | 9.29E-06 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 2.24E-03 |
| Ali solubility (mol/l) | 4.99E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.9 |
| Silicos-it solubility (mg/ml) | 5.66E-06 |
| Silicos-it solubility (mol/l) | 1.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.96 |
| 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 | -2.435 |
| Logd | 3.053 |
| Logp | 3.737 |
| F (20%) | 0.009 |
| F (30%) | 0.319 |
| Mdck | 1.25E-05 |
| Ppb | 0.5428 |
| Vdss | 2.168 |
| Fu | 0.3544 |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.477 |
| Cyp2c19-inh | 0.634 |
| Cyp2c19-sub | 0.651 |
| Cl | 4.91 |
| T12 | 0.402 |
| H-ht | 0.926 |
| Dili | 0.848 |
| Roa | 0.354 |
| Fdamdd | 0.81 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.931 |
| Bcf | 1.331 |
| Igc50 | 4.54 |
| Lc50 | 5.58 |
| Lc50dm | 5.038 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.57 |
| Nr-aromatase | 0.799 |
| Nr-er | 0.161 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.029 |
| Sr-are | 0.228 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.345 |
| Sr-mmp | 0.341 |
| Sr-p53 | 0.369 |
| Vol | 481.798 |
| Dense | 0.93 |
| Flex | 23 |
| Nstereo | 0.435 |
| 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 | 0.518 |
| Fsp3 | 2.929 |
| Mce-18 | 0.481 |
| Natural product-likeness | 71.5 |
| Alarm nmr | -1.361 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |