| General Information | |
|---|---|
| ZINC ID | ZINC000040957037 |
| Molecular Weight (Da) | 388 |
| SMILES | O=C(N[C@H]1CCCC[C@@H]1O)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C20N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.711 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.236 |
| Activity (Ki) in nM | 478.63 |
| Polar Surface Area (PSA) | 88.73 |
| 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 | 0.60559392 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.75 |
| Xlogp3 | 0.85 |
| Wlogp | 0.62 |
| Mlogp | 1.67 |
| Silicos-it log p | 0.53 |
| Consensus log p | 1.28 |
| Esol log s | -2.63 |
| Esol solubility (mg/ml) | 9.19E-01 |
| Esol solubility (mol/l) | 2.37E-03 |
| Esol class | Soluble |
| Ali log s | -2.3 |
| Ali solubility (mg/ml) | 1.96E+00 |
| Ali solubility (mol/l) | 5.05E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -2.73 |
| Silicos-it solubility (mg/ml) | 7.30E-01 |
| Silicos-it solubility (mol/l) | 1.88E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.07 |
| 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 | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.222 |
| Logd | 2.517 |
| Logp | 2.179 |
| F (20%) | 0.102 |
| F (30%) | 0.452 |
| Mdck | 3.29E-05 |
| Ppb | 0.6594 |
| Vdss | 0.72 |
| Fu | 0.288 |
| Cyp1a2-inh | 0.027 |
| Cyp1a2-sub | 0.19 |
| Cyp2c19-inh | 0.08 |
| Cyp2c19-sub | 0.808 |
| Cl | 4.272 |
| T12 | 0.732 |
| H-ht | 0.169 |
| Dili | 0.178 |
| Roa | 0.027 |
| Fdamdd | 0.036 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.43 |
| Bcf | 0.568 |
| Igc50 | 2.025 |
| Lc50 | 3.004 |
| Lc50dm | 3.369 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.267 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.531 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.031 |
| Sr-p53 | 0.044 |
| Vol | 386.216 |
| Dense | 1.005 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.816 |
| Fsp3 | 3.208 |
| Mce-18 | 0.6 |
| Natural product-likeness | 76.125 |
| Alarm nmr | -0.966 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |