| General Information | |
|---|---|
| ZINC ID | ZINC000071329058 |
| Molecular Weight (Da) | 357 |
| SMILES | CN1CCCC[C@H]1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.959 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 2.945 |
| Activity (Ki) in nM | 56.234 |
| Polar Surface Area (PSA) | 43.78 |
| 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 | 0.63817948 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.57 |
| Xlogp3 | 3.18 |
| Wlogp | 2.28 |
| Mlogp | 2.75 |
| Silicos-it log p | 2.67 |
| Consensus log p | 2.89 |
| Esol log s | -4.03 |
| Esol solubility (mg/ml) | 3.35E-02 |
| Esol solubility (mol/l) | 9.41E-05 |
| Esol class | Moderately |
| Ali log s | -3.77 |
| Ali solubility (mg/ml) | 6.05E-02 |
| Ali solubility (mol/l) | 1.70E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.97 |
| Silicos-it solubility (mg/ml) | 3.83E-02 |
| Silicos-it solubility (mol/l) | 1.07E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.535 |
| Logd | 3.09 |
| Logp | 3.54 |
| F (20%) | 0.878 |
| F (30%) | 0.018 |
| Mdck | 2.07E-05 |
| Ppb | 0.6473 |
| Vdss | 2.009 |
| Fu | 0.445 |
| Cyp1a2-inh | 0.041 |
| Cyp1a2-sub | 0.284 |
| Cyp2c19-inh | 0.287 |
| Cyp2c19-sub | 0.959 |
| Cl | 8.031 |
| T12 | 0.257 |
| H-ht | 0.671 |
| Dili | 0.05 |
| Roa | 0.566 |
| Fdamdd | 0.581 |
| Skinsen | 0.734 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.964 |
| Bcf | 0.705 |
| Igc50 | 3.169 |
| Lc50 | 3.697 |
| Lc50dm | 4.622 |
| Nr-ar | 0.27 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.329 |
| Nr-er | 0.223 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.362 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.376 |
| Sr-p53 | 0.088 |
| Vol | 383.87 |
| Dense | 0.928 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.885 |
| Fsp3 | 3.528 |
| Mce-18 | 0.682 |
| Natural product-likeness | 82.649 |
| Alarm nmr | 0.255 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |