| General Information | |
|---|---|
| ZINC ID | ZINC000035876426 |
| Molecular Weight (Da) | 352 |
| SMILES | CC1(C)C(C(=O)c2cn(CCN3CCCC3=O)c3ccccc23)C1(C)C |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.957 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.169 |
| Activity (Ki) in nM | 53.703 |
| Polar Surface Area (PSA) | 42.31 |
| 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 | 0.88289773 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.6 |
| Xlogp3 | 3.3 |
| Wlogp | 3.75 |
| Mlogp | 2.77 |
| Silicos-it log p | 4.26 |
| Consensus log p | 3.54 |
| Esol log s | -4.03 |
| Esol solubility (mg/ml) | 3.29E-02 |
| Esol solubility (mol/l) | 9.32E-05 |
| Esol class | Moderately |
| Ali log s | -3.86 |
| Ali solubility (mg/ml) | 4.82E-02 |
| Ali solubility (mol/l) | 1.37E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 8.17E-04 |
| Silicos-it solubility (mol/l) | 2.32E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.11 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.291 |
| Logd | 3.562 |
| Logp | 3.906 |
| F (20%) | 0.128 |
| F (30%) | 0.178 |
| Mdck | 1.65E-05 |
| Ppb | 0.8815 |
| Vdss | 1.886 |
| Fu | 0.1572 |
| Cyp1a2-inh | 0.124 |
| Cyp1a2-sub | 0.547 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.76 |
| Cl | 3.225 |
| T12 | 0.063 |
| H-ht | 0.484 |
| Dili | 0.447 |
| Roa | 0.884 |
| Fdamdd | 0.722 |
| Skinsen | 0.185 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.632 |
| Bcf | 1.269 |
| Igc50 | 4.004 |
| Lc50 | 4.54 |
| Lc50dm | 5.358 |
| Nr-ar | 0.223 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.446 |
| Nr-aromatase | 0.726 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.061 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.647 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.121 |
| Sr-mmp | 0.2 |
| Sr-p53 | 0.025 |
| Vol | 378.598 |
| Dense | 0.93 |
| Flex | 20 |
| Nstereo | 0.25 |
| 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 | 0.759 |
| Fsp3 | 2.6 |
| Mce-18 | 0.545 |
| Natural product-likeness | 61.176 |
| Alarm nmr | -0.809 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |