| General Information | |
|---|---|
| ZINC ID | ZINC000043061229 |
| Molecular Weight (Da) | 332 |
| SMILES | CCCCC(=O)N1CCc2c(nc(CC(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C20N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.244 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 3.747 |
| Activity (Ki) in nM | 1023.293 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 0.29748466 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.8 |
| Ilogp | 3.83 |
| Xlogp3 | 3.48 |
| Wlogp | 3.36 |
| Mlogp | 2.76 |
| Silicos-it log p | 4.28 |
| Consensus log p | 3.54 |
| Esol log s | -3.71 |
| Esol solubility (mg/ml) | 6.41E-02 |
| Esol solubility (mol/l) | 1.93E-04 |
| Esol class | Soluble |
| Ali log s | -3.96 |
| Ali solubility (mg/ml) | 3.61E-02 |
| Ali solubility (mol/l) | 1.09E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.72 |
| Silicos-it solubility (mg/ml) | 6.35E-03 |
| Silicos-it solubility (mol/l) | 1.91E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.817 |
| Logd | 3.833 |
| Logp | 3.729 |
| F (20%) | 0.975 |
| F (30%) | 0.972 |
| Mdck | 1.39E-05 |
| Ppb | 0.8123 |
| Vdss | 1.334 |
| Fu | 0.119 |
| Cyp1a2-inh | 0.064 |
| Cyp1a2-sub | 0.365 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.515 |
| Cl | 7.89 |
| T12 | 0.695 |
| H-ht | 0.694 |
| Dili | 0.125 |
| Roa | 0.813 |
| Fdamdd | 0.935 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.552 |
| Bcf | 1.462 |
| Igc50 | 3.069 |
| Lc50 | 3.481 |
| Lc50dm | 4.071 |
| Nr-ar | 0.089 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.062 |
| Nr-aromatase | 0.058 |
| Nr-er | 0.11 |
| Nr-er-lbd | 0.146 |
| Nr-ppar-gamma | 0.391 |
| Sr-are | 0.26 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.226 |
| Sr-mmp | 0.022 |
| Sr-p53 | 0.009 |
| Vol | 362.678 |
| Dense | 0.913 |
| Flex | 14 |
| Nstereo | 0.571 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.791 |
| Fsp3 | 2.778 |
| Mce-18 | 0.8 |
| Natural product-likeness | 44.333 |
| Alarm nmr | -1.139 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |