| General Information | |
|---|---|
| ZINC ID | ZINC000045255725 |
| Molecular Weight (Da) | 354 |
| SMILES | O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCCCC1 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.222 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.251 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 0.99369692 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.75 |
| Xlogp3 | 3.91 |
| Wlogp | 3.75 |
| Mlogp | 2.45 |
| Silicos-it log p | 3.93 |
| Consensus log p | 3.56 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 0.0133 |
| Esol solubility (mol/l) | 0.0000374 |
| Esol class | Moderately |
| Ali log s | -4.33 |
| Ali solubility (mg/ml) | 0.0165 |
| Ali solubility (mol/l) | 0.0000465 |
| Ali class | Moderately |
| Silicos-it logsw | -5.08 |
| Silicos-it solubility (mg/ml) | 0.00298 |
| Silicos-it solubility (mol/l) | 0.00000841 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| 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 | 2 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5 |
| Logd | 3.878 |
| Logp | 4.622 |
| F (20%) | 0.021 |
| F (30%) | 0.042 |
| Mdck | 2.84E-05 |
| Ppb | 0.9182 |
| Vdss | 2.491 |
| Fu | 0.0394 |
| Cyp1a2-inh | 0.332 |
| Cyp1a2-sub | 0.873 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.497 |
| Cl | 6.059 |
| T12 | 0.027 |
| H-ht | 0.449 |
| Dili | 0.526 |
| Roa | 0.631 |
| Fdamdd | 0.068 |
| Skinsen | 0.746 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.4 |
| Bcf | 1.018 |
| Igc50 | 4.297 |
| Lc50 | 4.545 |
| Lc50dm | 4.061 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.511 |
| Nr-aromatase | 0.761 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.679 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.754 |
| Sr-mmp | 0.051 |
| Sr-p53 | 0.058 |
| Vol | 381.234 |
| Dense | 0.929 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.598 |
| Synth | 2.218 |
| Fsp3 | 0.591 |
| Mce-18 | 49.943 |
| Natural product-likeness | -1.328 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |