| General Information | |
|---|---|
| ZINC ID | ZINC000040953564 |
| Molecular Weight (Da) | 467 |
| SMILES | Brc1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1 |
| Molecular Formula | C23Br1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.306 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.936 |
| Activity (Ki) in nM | 6165.95 |
| Polar Surface Area (PSA) | 56.32 |
| 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 | 1.08987164 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.39 |
| Xlogp3 | 4.13 |
| Wlogp | 4 |
| Mlogp | 3.15 |
| Silicos-it log p | 4.52 |
| Consensus log p | 4.04 |
| Esol log s | -5.44 |
| Esol solubility (mg/ml) | 0.00171 |
| Esol solubility (mol/l) | 0.00000366 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 0.00447 |
| Ali solubility (mol/l) | 0.00000956 |
| Ali class | Moderately |
| Silicos-it logsw | -8.07 |
| Silicos-it solubility (mg/ml) | 0.00000398 |
| Silicos-it solubility (mol/l) | 8.51E-09 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.018 |
| Logd | 4.008 |
| Logp | 4.552 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 96.13% |
| Vdss | 2.648 |
| Fu | 3.17% |
| Cyp1a2-inh | 0.408 |
| Cyp1a2-sub | 0.444 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.606 |
| T12 | 0.075 |
| H-ht | 0.328 |
| Dili | 0.972 |
| Roa | 0.77 |
| Fdamdd | 0.094 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.378 |
| Bcf | 1.591 |
| Igc50 | 3.81 |
| Lc50 | 4.763 |
| Lc50dm | 4.217 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.826 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.735 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.82 |
| Sr-atad5 | 0.097 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.133 |
| Sr-p53 | 0.061 |
| Vol | 420.705 |
| Dense | 1.108 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.422 |
| Synth | 2.425 |
| Fsp3 | 0.304 |
| Mce-18 | 54.4 |
| Natural product-likeness | -1.825 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |