| General Information | |
|---|---|
| ZINC ID | ZINC000038267957 |
| Molecular Weight (Da) | 388 |
| SMILES | O=C(NCC1CCCCC1)c1nccnc1NC(=O)c1cccc2ccccc12 |
| Molecular Formula | C23N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.613 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.589 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 83.98 |
| 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 | 1.03808128 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.03 |
| Xlogp3 | 4.73 |
| Wlogp | 4 |
| Mlogp | 2.43 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.38 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 0.0026 |
| Esol solubility (mol/l) | 0.00000669 |
| Esol class | Moderately |
| Ali log s | -6.22 |
| Ali solubility (mg/ml) | 0.000232 |
| Ali solubility (mol/l) | 0.00000059 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 0.00000934 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| 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 | 2 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.218 |
| Logd | 3.931 |
| Logp | 4.271 |
| F (20%) | 0.446 |
| F (30%) | 0.95 |
| Mdck | 2.26E-05 |
| Ppb | 0.9617 |
| Vdss | 0.948 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.672 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.87 |
| T12 | 0.188 |
| H-ht | 0.975 |
| Dili | 0.951 |
| Roa | 0.865 |
| Fdamdd | 0.912 |
| Skinsen | 0.308 |
| Ec | 0.003 |
| Ei | 0.048 |
| Respiratory | 0.955 |
| Bcf | 0.696 |
| Igc50 | 4.359 |
| Lc50 | 4.824 |
| Lc50dm | 5.519 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.605 |
| Sr-are | 0.531 |
| Sr-atad5 | 0.092 |
| Sr-hse | 0.882 |
| Sr-mmp | 0.68 |
| Sr-p53 | 0.856 |
| Vol | 407.341 |
| Dense | 0.953 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.716 |
| Synth | 2.665 |
| Fsp3 | 0.304 |
| Mce-18 | 48 |
| Natural product-likeness | -1.094 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |