| General Information | |
|---|---|
| ZINC ID | ZINC000040952986 |
| Molecular Weight (Da) | 372 |
| SMILES | O=C(NC1CCCCC1)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C20N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.349 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.203 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 68.5 |
| 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 | 0.74887502 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.87 |
| Xlogp3 | 2.01 |
| Wlogp | 1.64 |
| Mlogp | 2.45 |
| Silicos-it log p | 1.43 |
| Consensus log p | 2.28 |
| Esol log s | -3.27 |
| Esol solubility (mg/ml) | 2.02E-01 |
| Esol solubility (mol/l) | 5.42E-04 |
| Esol class | Soluble |
| Ali log s | -3.08 |
| Ali solubility (mg/ml) | 3.13E-01 |
| Ali solubility (mol/l) | 8.40E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.54 |
| Silicos-it solubility (mg/ml) | 1.06E-01 |
| Silicos-it solubility (mol/l) | 2.86E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.14 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.972 |
| Logd | 3.103 |
| Logp | 3.102 |
| F (20%) | 0.02 |
| F (30%) | 0.067 |
| Mdck | 3.00E-05 |
| Ppb | 0.8171 |
| Vdss | 0.805 |
| Fu | 0.1282 |
| Cyp1a2-inh | 0.05 |
| Cyp1a2-sub | 0.256 |
| Cyp2c19-inh | 0.475 |
| Cyp2c19-sub | 0.76 |
| Cl | 5.481 |
| T12 | 0.578 |
| H-ht | 0.189 |
| Dili | 0.162 |
| Roa | 0.039 |
| Fdamdd | 0.051 |
| Skinsen | 0.131 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.336 |
| Bcf | 0.56 |
| Igc50 | 2.322 |
| Lc50 | 3.423 |
| Lc50dm | 3.466 |
| Nr-ar | 0.105 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.372 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.495 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.039 |
| Sr-p53 | 0.035 |
| Vol | 377.426 |
| Dense | 0.986 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.892 |
| Fsp3 | 2.366 |
| Mce-18 | 0.6 |
| Natural product-likeness | 52.5 |
| Alarm nmr | -1.3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |