| General Information | |
|---|---|
| ZINC ID | ZINC000035801387 |
| Molecular Weight (Da) | 403 |
| SMILES | CC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O |
| Molecular Formula | C20N5O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.455 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 2.95 |
| Activity (Ki) in nM | 67.608 |
| Polar Surface Area (PSA) | 111.59 |
| 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 | 0.62729317 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 2.65 |
| Xlogp3 | 1.42 |
| Wlogp | 0.21 |
| Mlogp | 1.22 |
| Silicos-it log p | 0.59 |
| Consensus log p | 1.22 |
| Esol log s | -2.87 |
| Esol solubility (mg/ml) | 5.42E-01 |
| Esol solubility (mol/l) | 1.34E-03 |
| Esol class | Soluble |
| Ali log s | -3.37 |
| Ali solubility (mg/ml) | 1.73E-01 |
| Ali solubility (mol/l) | 4.28E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -2.95 |
| Silicos-it solubility (mg/ml) | 4.54E-01 |
| Silicos-it solubility (mol/l) | 1.12E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.75 |
| 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 | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.898 |
| Logd | 1.973 |
| Logp | 1.699 |
| F (20%) | 0.232 |
| F (30%) | 0.13 |
| Mdck | 2.91E-05 |
| Ppb | 0.6643 |
| Vdss | 0.704 |
| Fu | 0.2725 |
| Cyp1a2-inh | 0.016 |
| Cyp1a2-sub | 0.108 |
| Cyp2c19-inh | 0.042 |
| Cyp2c19-sub | 0.775 |
| Cl | 3.571 |
| T12 | 0.64 |
| H-ht | 0.174 |
| Dili | 0.073 |
| Roa | 0.019 |
| Fdamdd | 0.016 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.113 |
| Bcf | 0.569 |
| Igc50 | 1.776 |
| Lc50 | 2.851 |
| Lc50dm | 3.508 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.09 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.427 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.042 |
| Sr-p53 | 0.028 |
| Vol | 403.133 |
| Dense | 1 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.703 |
| Fsp3 | 3.232 |
| Mce-18 | 0.55 |
| Natural product-likeness | 61.903 |
| Alarm nmr | -1.125 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |