| General Information | |
|---|---|
| ZINC ID | ZINC000095553960 |
| Molecular Weight (Da) | 352 |
| SMILES | O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OC[C@H]2C1CC1 |
| Molecular Formula | C21N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.901 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.834 |
| Activity (Ki) in nM | 102.329 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.93562817 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 2.94 |
| Xlogp3 | 3.55 |
| Wlogp | 3.34 |
| Mlogp | 2.22 |
| Silicos-it log p | 3.32 |
| Consensus log p | 3.07 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 0.0184 |
| Esol solubility (mol/l) | 0.0000522 |
| Esol class | Moderately |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 0.0111 |
| Ali solubility (mol/l) | 0.0000315 |
| Ali class | Moderately |
| Silicos-it logsw | -4.84 |
| Silicos-it solubility (mg/ml) | 0.00512 |
| Silicos-it solubility (mol/l) | 0.0000145 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.637 |
| Logd | 3.403 |
| Logp | 4.223 |
| F (20%) | 0.074 |
| F (30%) | 0.661 |
| Mdck | - |
| Ppb | 94.37% |
| Vdss | 1.602 |
| Fu | 4.21% |
| Cyp1a2-inh | 0.385 |
| Cyp1a2-sub | 0.437 |
| Cyp2c19-inh | 0.83 |
| Cyp2c19-sub | 0.286 |
| Cl | 2.945 |
| T12 | 0.053 |
| H-ht | 0.959 |
| Dili | 0.854 |
| Roa | 0.723 |
| Fdamdd | 0.94 |
| Skinsen | 0.615 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.425 |
| Bcf | 1.01 |
| Igc50 | 4.574 |
| Lc50 | 3.873 |
| Lc50dm | 5.008 |
| Nr-ar | 0.174 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.568 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.445 |
| Sr-are | 0.659 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.184 |
| Sr-mmp | 0.418 |
| Sr-p53 | 0.81 |
| Vol | 361.535 |
| Dense | 0.974 |
| Flex | 0.154 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.921 |
| Synth | 2.975 |
| Fsp3 | 0.524 |
| Mce-18 | 92.188 |
| Natural product-likeness | -0.418 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |