| General Information | |
|---|---|
| ZINC ID | ZINC000071316243 |
| Molecular Weight (Da) | 339 |
| SMILES | Cn1ccnc1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C20N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.21 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 1.868 |
| Activity (Ki) in nM | 123.027 |
| Polar Surface Area (PSA) | 58.36 |
| 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 | 0.69035029 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.53 |
| Xlogp3 | 2.31 |
| Wlogp | 2.22 |
| Mlogp | 1.95 |
| Silicos-it log p | 2 |
| Consensus log p | 2.2 |
| Esol log s | -3.53 |
| Esol solubility (mg/ml) | 1.01E-01 |
| Esol solubility (mol/l) | 2.97E-04 |
| Esol class | Soluble |
| Ali log s | -3.17 |
| Ali solubility (mg/ml) | 2.27E-01 |
| Ali solubility (mol/l) | 6.70E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.02 |
| Silicos-it solubility (mg/ml) | 3.27E-02 |
| Silicos-it solubility (mol/l) | 9.64E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.73 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.235 |
| Logd | 2.471 |
| Logp | 2.505 |
| F (20%) | 0.032 |
| F (30%) | 0.029 |
| Mdck | 2.69E-05 |
| Ppb | 0.6002 |
| Vdss | 1.955 |
| Fu | 0.3255 |
| Cyp1a2-inh | 0.048 |
| Cyp1a2-sub | 0.585 |
| Cyp2c19-inh | 0.551 |
| Cyp2c19-sub | 0.819 |
| Cl | 4.206 |
| T12 | 0.274 |
| H-ht | 0.861 |
| Dili | 0.13 |
| Roa | 0.272 |
| Fdamdd | 0.683 |
| Skinsen | 0.507 |
| Ec | 0.004 |
| Ei | 0.079 |
| Respiratory | 0.964 |
| Bcf | 0.395 |
| Igc50 | 2.284 |
| Lc50 | 2.629 |
| Lc50dm | 3.948 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.113 |
| Nr-aromatase | 0.615 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.263 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.378 |
| Sr-p53 | 0.043 |
| Vol | 355.002 |
| Dense | 0.955 |
| Flex | 23 |
| Nstereo | 0.13 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.915 |
| Fsp3 | 3.499 |
| Mce-18 | 0.5 |
| Natural product-likeness | 79.2 |
| Alarm nmr | -0.244 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |