| General Information | |
|---|---|
| ZINC ID | ZINC000045259976 |
| Molecular Weight (Da) | 338 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCCC3)c3ccccc23)C1(C)C |
| Molecular Formula | C22N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.331 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.115 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0.94567894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.98 |
| Xlogp3 | 4.26 |
| Wlogp | 4.22 |
| Mlogp | 3.3 |
| Silicos-it log p | 4.57 |
| Consensus log p | 4.07 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 9.35E-03 |
| Esol solubility (mol/l) | 2.76E-05 |
| Esol class | Moderately |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 1.07E-02 |
| Ali solubility (mol/l) | 3.15E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.75 |
| Silicos-it solubility (mg/ml) | 5.95E-04 |
| Silicos-it solubility (mol/l) | 1.76E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 1 |
| Synthetic accessibility | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.766 |
| Logd | 4.109 |
| Logp | 4.771 |
| F (20%) | 0.401 |
| F (30%) | 0.319 |
| Mdck | 1.25E-05 |
| Ppb | 0.8298 |
| Vdss | 2.592 |
| Fu | 0.1689 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.904 |
| Cyp2c19-inh | 0.284 |
| Cyp2c19-sub | 0.946 |
| Cl | 5.312 |
| T12 | 0.018 |
| H-ht | 0.37 |
| Dili | 0.611 |
| Roa | 0.807 |
| Fdamdd | 0.853 |
| Skinsen | 0.393 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.929 |
| Bcf | 1.339 |
| Igc50 | 4.417 |
| Lc50 | 5.709 |
| Lc50dm | 5.845 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.501 |
| Nr-er | 0.115 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.293 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.258 |
| Sr-mmp | 0.108 |
| Sr-p53 | 0.02 |
| Vol | 372.444 |
| Dense | 0.908 |
| Flex | 19 |
| Nstereo | 0.263 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.744 |
| Fsp3 | 2.447 |
| Mce-18 | 0.591 |
| Natural product-likeness | 60 |
| Alarm nmr | -0.83 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |