| General Information | |
|---|---|
| ZINC ID | ZINC000299861999 |
| Molecular Weight (Da) | 326 |
| SMILES | CCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21 |
| Molecular Formula | C20N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.174 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 4.398 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.078 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.24 |
| Xlogp3 | 3.96 |
| Wlogp | 3.72 |
| Mlogp | 3.37 |
| Silicos-it log p | 3.65 |
| Consensus log p | 3.59 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 0.015 |
| Esol solubility (mol/l) | 0.000046 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 0.00603 |
| Ali solubility (mol/l) | 0.0000185 |
| Ali class | Moderately |
| Silicos-it logsw | -5.55 |
| Silicos-it solubility (mg/ml) | 0.000924 |
| Silicos-it solubility (mol/l) | 0.00000283 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.074 |
| Logd | 3.979 |
| Logp | 4.448 |
| F (20%) | 0.269 |
| F (30%) | 0.986 |
| Mdck | 2.22E-05 |
| Ppb | 0.9532 |
| Vdss | 1.078 |
| Fu | 0.0239 |
| Cyp1a2-inh | 0.59 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.323 |
| Cl | 5.024 |
| T12 | 0.071 |
| H-ht | 0.828 |
| Dili | 0.541 |
| Roa | 0.318 |
| Fdamdd | 0.585 |
| Skinsen | 0.364 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.388 |
| Bcf | 1.021 |
| Igc50 | 4.199 |
| Lc50 | 4.965 |
| Lc50dm | 4.937 |
| Nr-ar | 0.13 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.482 |
| Nr-aromatase | 0.058 |
| Nr-er | 0.273 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.219 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.244 |
| Sr-mmp | 0.34 |
| Sr-p53 | 0.492 |
| Vol | 352.562 |
| Dense | 0.925 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.931 |
| Synth | 2.109 |
| Fsp3 | 0.5 |
| Mce-18 | 40.8 |
| Natural product-likeness | -1.173 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |