| General Information | |
|---|---|
| ZINC ID | ZINC000299820427 |
| Molecular Weight (Da) | 399 |
| SMILES | COC(=O)CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21 |
| Molecular Formula | C22N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.226 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.567 |
| Activity (Ki) in nM | 26.915 |
| 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 | 0.81024086 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.9 |
| Xlogp3 | 2.87 |
| Wlogp | 3.05 |
| Mlogp | 2.37 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.11 |
| Esol log s | -3.79 |
| Esol solubility (mg/ml) | 6.54E-02 |
| Esol solubility (mol/l) | 1.64E-04 |
| Esol class | Soluble |
| Ali log s | -4.43 |
| Ali solubility (mg/ml) | 1.50E-02 |
| Ali solubility (mol/l) | 3.75E-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) | -6.7 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.753 |
| Logd | 2.886 |
| Logp | 3.208 |
| F (20%) | 0.005 |
| F (30%) | 0.498 |
| Mdck | 2.60E-05 |
| Ppb | 0.6722 |
| Vdss | 1.277 |
| Fu | 0.15 |
| Cyp1a2-inh | 0.487 |
| Cyp1a2-sub | 0.358 |
| Cyp2c19-inh | 0.741 |
| Cyp2c19-sub | 0.253 |
| Cl | 5.12 |
| T12 | 0.238 |
| H-ht | 0.833 |
| Dili | 0.665 |
| Roa | 0.383 |
| Fdamdd | 0.522 |
| Skinsen | 0.475 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.075 |
| Bcf | 0.671 |
| Igc50 | 3.484 |
| Lc50 | 4.236 |
| Lc50dm | 4.568 |
| Nr-ar | 0.627 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.05 |
| Nr-aromatase | 0.671 |
| Nr-er | 0.178 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.11 |
| Sr-are | 0.341 |
| Sr-atad5 | 0.081 |
| Sr-hse | 0.266 |
| Sr-mmp | 0.106 |
| Sr-p53 | 0.684 |
| 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 | 0.571 |
| Fsp3 | 2.395 |
| Mce-18 | 0.545 |
| Natural product-likeness | 42.353 |
| Alarm nmr | -1.015 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |