| General Information | |
|---|---|
| ZINC ID | ZINC000040972306 |
| Molecular Weight (Da) | 421 |
| SMILES | O=C(N[C@@H]1CCCc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21 |
| Molecular Formula | C24N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.13 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.944 |
| Activity (Ki) in nM | 0.708 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82748109 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.18 |
| Xlogp3 | 2.48 |
| Wlogp | 2.07 |
| Mlogp | 3.1 |
| Silicos-it log p | 2.27 |
| Consensus log p | 2.82 |
| Esol log s | -3.97 |
| Esol solubility (mg/ml) | 0.0449 |
| Esol solubility (mol/l) | 0.000107 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 0.115 |
| Ali solubility (mol/l) | 0.000273 |
| Ali class | Soluble |
| Silicos-it logsw | -5.46 |
| Silicos-it solubility (mg/ml) | 0.00145 |
| Silicos-it solubility (mol/l) | 0.00000345 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.1 |
| 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 | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.647 |
| Logd | 3.482 |
| Logp | 4.05 |
| F (20%) | 0.043 |
| F (30%) | 0.887 |
| Mdck | 3.48E-05 |
| Ppb | 0.8929 |
| Vdss | 0.955 |
| Fu | 0.0584 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.281 |
| Cyp2c19-inh | 0.574 |
| Cyp2c19-sub | 0.653 |
| Cl | 4.706 |
| T12 | 0.533 |
| H-ht | 0.779 |
| Dili | 0.479 |
| Roa | 0.053 |
| Fdamdd | 0.764 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.401 |
| Bcf | 0.772 |
| Igc50 | 2.928 |
| Lc50 | 4.859 |
| Lc50dm | 3.659 |
| Nr-ar | 0.485 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.671 |
| Nr-aromatase | 0.063 |
| Nr-er | 0.286 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.441 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.129 |
| Sr-p53 | 0.096 |
| Vol | 430.144 |
| Dense | 0.977 |
| Flex | 0.207 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.705 |
| Synth | 2.904 |
| Fsp3 | 0.417 |
| Mce-18 | 86.765 |
| Natural product-likeness | -1.135 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |