| General Information | |
|---|---|
| ZINC ID | ZINC000036294943 |
| Molecular Weight (Da) | 384 |
| SMILES | Cc1ccc2c(=O)c(C(=O)NC3CCCC3)cn(CCN3CCOCC3)c2n1 |
| Molecular Formula | C21N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.603 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 2.145 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 0.67370128 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.92 |
| Xlogp3 | 1.18 |
| Wlogp | 1.33 |
| Mlogp | 1.01 |
| Silicos-it log p | 2.68 |
| Consensus log p | 2.02 |
| Esol log s | -2.84 |
| Esol solubility (mg/ml) | 0.562 |
| Esol solubility (mol/l) | 0.00146 |
| Esol class | Soluble |
| Ali log s | -2.38 |
| Ali solubility (mg/ml) | 1.6 |
| Ali solubility (mol/l) | 0.00416 |
| Ali class | Soluble |
| Silicos-it logsw | -4.89 |
| Silicos-it solubility (mg/ml) | 0.005 |
| Silicos-it solubility (mol/l) | 0.000013 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.81 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.547 |
| Logd | 2.012 |
| Logp | 1.867 |
| F (20%) | 0.038 |
| F (30%) | 0.368 |
| Mdck | - |
| Ppb | 55.61% |
| Vdss | 2.272 |
| Fu | 50.42% |
| Cyp1a2-inh | 0.059 |
| Cyp1a2-sub | 0.42 |
| Cyp2c19-inh | 0.204 |
| Cyp2c19-sub | 0.622 |
| Cl | 3.03 |
| T12 | 0.076 |
| H-ht | 0.382 |
| Dili | 0.646 |
| Roa | 0.58 |
| Fdamdd | 0.027 |
| Skinsen | 0.264 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.148 |
| Bcf | 0.397 |
| Igc50 | 2.004 |
| Lc50 | 2.452 |
| Lc50dm | 3.765 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.151 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.259 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.438 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.023 |
| Sr-p53 | 0.041 |
| Vol | 392.085 |
| Dense | 0.98 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.849 |
| Synth | 2.404 |
| Fsp3 | 0.571 |
| Mce-18 | 53.455 |
| Natural product-likeness | -1.575 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |