| General Information | |
|---|---|
| ZINC ID | ZINC000299838588 |
| Molecular Weight (Da) | 399 |
| SMILES | CCOC(=O)CCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21 |
| Molecular Formula | C22N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.373 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.46 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 90.29 |
| 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 | 0.72105848 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 2.94 |
| Xlogp3 | 2.88 |
| Wlogp | 3.05 |
| Mlogp | 2.37 |
| Silicos-it log p | 3.36 |
| Consensus log p | 2.92 |
| Esol log s | -3.79 |
| Esol solubility (mg/ml) | 6.44E-02 |
| Esol solubility (mol/l) | 1.61E-04 |
| Esol class | Soluble |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 1.46E-02 |
| Ali solubility (mol/l) | 3.67E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.62 |
| Silicos-it solubility (mg/ml) | 9.54E-04 |
| Silicos-it solubility (mol/l) | 2.39E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.769 |
| Logd | 3.043 |
| Logp | 3.315 |
| F (20%) | 0.004 |
| F (30%) | 0.198 |
| Mdck | 2.57E-05 |
| Ppb | 0.7003 |
| Vdss | 1.314 |
| Fu | 0.1228 |
| Cyp1a2-inh | 0.507 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.737 |
| Cyp2c19-sub | 0.125 |
| Cl | 4.927 |
| T12 | 0.202 |
| H-ht | 0.754 |
| Dili | 0.57 |
| Roa | 0.364 |
| Fdamdd | 0.332 |
| Skinsen | 0.386 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.046 |
| Bcf | 0.769 |
| Igc50 | 3.35 |
| Lc50 | 4.556 |
| Lc50dm | 4.63 |
| Nr-ar | 0.173 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.681 |
| Nr-er | 0.173 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.163 |
| Sr-are | 0.371 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.245 |
| Sr-mmp | 0.202 |
| Sr-p53 | 0.56 |
| Vol | 413.095 |
| Dense | 0.966 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.723 |
| Fsp3 | 2.388 |
| Mce-18 | 0.545 |
| Natural product-likeness | 42.353 |
| Alarm nmr | -1.135 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |