| General Information | |
|---|---|
| ZINC ID | ZINC000045315372 |
| Molecular Weight (Da) | 326 |
| SMILES | O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCC1 |
| Molecular Formula | C20N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.02 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.338 |
| Activity (Ki) in nM | 812.831 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92827832 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.43 |
| Xlogp3 | 2.82 |
| Wlogp | 2.97 |
| Mlogp | 2 |
| Silicos-it log p | 3.46 |
| Consensus log p | 2.94 |
| Esol log s | -3.59 |
| Esol solubility (mg/ml) | 8.43E-02 |
| Esol solubility (mol/l) | 2.58E-04 |
| Esol class | Soluble |
| Ali log s | -3.2 |
| Ali solubility (mg/ml) | 2.05E-01 |
| Ali solubility (mol/l) | 6.29E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.54 |
| Silicos-it solubility (mg/ml) | 9.52E-03 |
| Silicos-it solubility (mol/l) | 2.92E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.29 |
| 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 | 0 |
| Synthetic accessibility | 2.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.401 |
| Logd | 3.369 |
| Logp | 3.601 |
| F (20%) | 0.021 |
| F (30%) | 0.039 |
| Mdck | 3.02E-05 |
| Ppb | 0.8717 |
| Vdss | 2.41 |
| Fu | 0.076 |
| Cyp1a2-inh | 0.459 |
| Cyp1a2-sub | 0.799 |
| Cyp2c19-inh | 0.768 |
| Cyp2c19-sub | 0.637 |
| Cl | 6.755 |
| T12 | 0.043 |
| H-ht | 0.434 |
| Dili | 0.577 |
| Roa | 0.567 |
| Fdamdd | 0.061 |
| Skinsen | 0.584 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.301 |
| Bcf | 0.827 |
| Igc50 | 3.417 |
| Lc50 | 3.641 |
| Lc50dm | 3.884 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.56 |
| Nr-aromatase | 0.168 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.647 |
| Sr-mmp | 0.028 |
| Sr-p53 | 0.04 |
| Vol | 346.642 |
| Dense | 0.941 |
| Flex | 22 |
| Nstereo | 0.227 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.79 |
| Fsp3 | 2.195 |
| Mce-18 | 0.55 |
| Natural product-likeness | 49.032 |
| Alarm nmr | -1.424 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |