| General Information | |
|---|---|
| ZINC ID | ZINC000066251446 |
| Molecular Weight (Da) | 398 |
| SMILES | Brc1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1 |
| Molecular Formula | C20Br1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.106 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.628 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 41.15 |
| 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 | 0.868173 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.4 |
| Xlogp3 | 3.54 |
| Wlogp | 3.81 |
| Mlogp | 2.82 |
| Silicos-it log p | 4.99 |
| Consensus log p | 3.71 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 0.00663 |
| Esol solubility (mol/l) | 0.0000166 |
| Esol class | Moderately |
| Ali log s | -4.09 |
| Ali solubility (mg/ml) | 0.0325 |
| Ali solubility (mol/l) | 0.0000815 |
| Ali class | Moderately |
| Silicos-it logsw | -7.63 |
| Silicos-it solubility (mg/ml) | 0.00000923 |
| Silicos-it solubility (mol/l) | 2.32E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.07 |
| Logd | 3.917 |
| Logp | 4.29 |
| F (20%) | 0.004 |
| F (30%) | 0.017 |
| Mdck | 1.88E-05 |
| Ppb | 0.9731 |
| Vdss | 2.042 |
| Fu | 0.0369 |
| Cyp1a2-inh | 0.956 |
| Cyp1a2-sub | 0.337 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.069 |
| Cl | 8.57 |
| T12 | 0.281 |
| H-ht | 0.328 |
| Dili | 0.28 |
| Roa | 0.673 |
| Fdamdd | 0.895 |
| Skinsen | 0.714 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.401 |
| Bcf | 1.968 |
| Igc50 | 4.39 |
| Lc50 | 5.539 |
| Lc50dm | 6.094 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.588 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.599 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.566 |
| Sr-atad5 | 0.291 |
| Sr-hse | 0.354 |
| Sr-mmp | 0.328 |
| Sr-p53 | 0.125 |
| Vol | 360.223 |
| Dense | 1.102 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.711 |
| Synth | 2.436 |
| Fsp3 | 0.25 |
| Mce-18 | 44.08 |
| Natural product-likeness | -1.439 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |