| General Information | |
|---|---|
| ZINC ID | ZINC000101505295 |
| Molecular Weight (Da) | 377 |
| SMILES | O=C(NC1CCCCC1)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O |
| Molecular Formula | C22N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.076 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.899 |
| Activity (Ki) in nM | 562.341 |
| Polar Surface Area (PSA) | 84.22 |
| 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 | 1.05390536 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.81 |
| Xlogp3 | 3.49 |
| Wlogp | 3.21 |
| Mlogp | 2.89 |
| Silicos-it log p | 3.18 |
| Consensus log p | 3.12 |
| Esol log s | -4.47 |
| Esol solubility (mg/ml) | 0.0127 |
| Esol solubility (mol/l) | 0.0000338 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 0.00432 |
| Ali solubility (mol/l) | 0.0000114 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000277 |
| Silicos-it solubility (mol/l) | 0.00000073 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.762 |
| Logd | 3.088 |
| Logp | 3.648 |
| F (20%) | 0.986 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 96.01% |
| Vdss | 1.262 |
| Fu | 3.09% |
| Cyp1a2-inh | 0.699 |
| Cyp1a2-sub | 0.095 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.092 |
| Cl | 2.986 |
| T12 | 0.074 |
| H-ht | 0.315 |
| Dili | 0.739 |
| Roa | 0.038 |
| Fdamdd | 0.322 |
| Skinsen | 0.145 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.724 |
| Bcf | 0.829 |
| Igc50 | 4.173 |
| Lc50 | 4.663 |
| Lc50dm | 4.958 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.844 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.245 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.576 |
| Sr-atad5 | 0.03 |
| Sr-hse | 0.876 |
| Sr-mmp | 0.815 |
| Sr-p53 | 0.884 |
| Vol | 390.475 |
| Dense | 0.966 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.731 |
| Synth | 2.172 |
| Fsp3 | 0.318 |
| Mce-18 | 50.69 |
| Natural product-likeness | -0.964 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |