| General Information | |
|---|---|
| ZINC ID | ZINC000040878804 |
| Molecular Weight (Da) | 374 |
| SMILES | Fc1ccccc1-c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1 |
| Molecular Formula | C22F1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.207 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.08 |
| Activity (Ki) in nM | 1548.817 |
| Polar Surface Area (PSA) | 55.05 |
| 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 | 1.15652954 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.66 |
| Xlogp3 | 4.57 |
| Wlogp | 4.85 |
| Mlogp | 3.77 |
| Silicos-it log p | 4.3 |
| Consensus log p | 4.23 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 1.50E-03 |
| Esol solubility (mol/l) | 4.00E-06 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 1.33E-03 |
| Ali solubility (mol/l) | 3.55E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 4.51E-06 |
| Silicos-it solubility (mol/l) | 1.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.854 |
| Logd | 4.133 |
| Logp | 4.901 |
| F (20%) | 0.003 |
| F (30%) | 0.051 |
| Mdck | 2.11E-05 |
| Ppb | 0.9856 |
| Vdss | 3.204 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.962 |
| Cyp1a2-sub | 0.33 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.064 |
| Cl | 2.839 |
| T12 | 0.057 |
| H-ht | 0.993 |
| Dili | 0.981 |
| Roa | 0.651 |
| Fdamdd | 0.845 |
| Skinsen | 0.582 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.91 |
| Bcf | 2.361 |
| Igc50 | 4.181 |
| Lc50 | 4.4 |
| Lc50dm | 5.912 |
| Nr-ar | 0.451 |
| Nr-ar-lbd | 0.398 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.682 |
| Nr-er | 0.595 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.077 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.943 |
| Sr-hse | 0.357 |
| Sr-mmp | 0.482 |
| Sr-p53 | 0.864 |
| Vol | 378.766 |
| Dense | 0.988 |
| Flex | 28 |
| Nstereo | 0.107 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.515 |
| Fsp3 | 2.287 |
| Mce-18 | 0.227 |
| Natural product-likeness | 56.889 |
| Alarm nmr | -1.953 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |