| General Information | |
|---|---|
| ZINC ID | ZINC000040893786 |
| Molecular Weight (Da) | 436 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCO2)cc1 |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.495 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 4.269 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 56.59 |
| 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 | 0.79373955 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.14 |
| Xlogp3 | 4.27 |
| Wlogp | 4.69 |
| Mlogp | 3.02 |
| Silicos-it log p | 4.84 |
| Consensus log p | 4.19 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 5.27E-03 |
| Esol solubility (mol/l) | 1.21E-05 |
| Esol class | Moderately |
| Ali log s | -5.17 |
| Ali solubility (mg/ml) | 2.94E-03 |
| Ali solubility (mol/l) | 6.75E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.32 |
| Silicos-it solubility (mg/ml) | 2.08E-05 |
| Silicos-it solubility (mol/l) | 4.76E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.354 |
| Logd | 3.178 |
| Logp | 3.877 |
| F (20%) | 0.007 |
| F (30%) | 0.191 |
| Mdck | 1.90E-05 |
| Ppb | 0.8966 |
| Vdss | 1.154 |
| Fu | 0.0458 |
| Cyp1a2-inh | 0.179 |
| Cyp1a2-sub | 0.541 |
| Cyp2c19-inh | 0.784 |
| Cyp2c19-sub | 0.209 |
| Cl | 6.782 |
| T12 | 0.438 |
| H-ht | 0.905 |
| Dili | 0.914 |
| Roa | 0.638 |
| Fdamdd | 0.79 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.847 |
| Bcf | 1.806 |
| Igc50 | 4.514 |
| Lc50 | 5.898 |
| Lc50dm | 5.625 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.61 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.681 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.732 |
| Sr-mmp | 0.54 |
| Sr-p53 | 0.785 |
| Vol | 462.296 |
| Dense | 0.941 |
| Flex | 22 |
| Nstereo | 0.455 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.489 |
| Fsp3 | 2.781 |
| Mce-18 | 0.462 |
| Natural product-likeness | 70.632 |
| Alarm nmr | -1.603 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |