| General Information | |
|---|---|
| ZINC ID | ZINC000040878087 |
| Molecular Weight (Da) | 399 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCN3CCOCC3)c2=O)CC1 |
| Molecular Formula | C22N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.411 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 2.661 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 76.46 |
| 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 | 0.77615863 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.83 |
| Xlogp3 | 1.99 |
| Wlogp | 1.66 |
| Mlogp | 2.05 |
| Silicos-it log p | 2.5 |
| Consensus log p | 2.4 |
| Esol log s | -3.42 |
| Esol solubility (mg/ml) | 0.15 |
| Esol solubility (mol/l) | 0.000377 |
| Esol class | Soluble |
| Ali log s | -3.22 |
| Ali solubility (mg/ml) | 0.239 |
| Ali solubility (mol/l) | 0.0006 |
| Ali class | Soluble |
| Silicos-it logsw | -4.92 |
| Silicos-it solubility (mg/ml) | 0.00477 |
| Silicos-it solubility (mol/l) | 0.000012 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.32 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.144 |
| Logd | 2.533 |
| Logp | 2.328 |
| F (20%) | 0.191 |
| F (30%) | 0.063 |
| Mdck | - |
| Ppb | 60.81% |
| Vdss | 1.953 |
| Fu | 29.64% |
| Cyp1a2-inh | 0.084 |
| Cyp1a2-sub | 0.147 |
| Cyp2c19-inh | 0.395 |
| Cyp2c19-sub | 0.718 |
| Cl | 5.986 |
| T12 | 0.089 |
| H-ht | 0.758 |
| Dili | 0.475 |
| Roa | 0.707 |
| Fdamdd | 0.025 |
| Skinsen | 0.172 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.124 |
| Bcf | 0.627 |
| Igc50 | 2.186 |
| Lc50 | 2.962 |
| Lc50dm | 3.712 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.037 |
| Nr-er | 0.269 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.456 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.057 |
| Sr-mmp | 0.027 |
| Sr-p53 | 0.033 |
| Vol | 409.381 |
| Dense | 0.973 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.834 |
| Synth | 2.443 |
| Fsp3 | 0.591 |
| Mce-18 | 54 |
| Natural product-likeness | -1.543 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |