| General Information | |
|---|---|
| ZINC ID | ZINC000013742573 |
| Molecular Weight (Da) | 463 |
| SMILES | O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccc(Br)cc12 |
| Molecular Formula | C25Br1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.664 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.989 |
| Activity (Ki) in nM | 186.209 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.11933386 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.72 |
| Xlogp3 | 4.88 |
| Wlogp | 4.74 |
| Mlogp | 3.24 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.37 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.00055 |
| Esol solubility (mol/l) | 0.00000119 |
| Esol class | Moderately |
| Ali log s | -5.34 |
| Ali solubility (mg/ml) | 0.00212 |
| Ali solubility (mol/l) | 0.00000458 |
| Ali class | Moderately |
| Silicos-it logsw | -8.31 |
| Silicos-it solubility (mg/ml) | 0.00000228 |
| Silicos-it solubility (mol/l) | 4.92E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.147 |
| Logd | 4.139 |
| Logp | 5.292 |
| F (20%) | 0.005 |
| F (30%) | 0.022 |
| Mdck | - |
| Ppb | 97.48% |
| Vdss | 2.821 |
| Fu | 1.27% |
| Cyp1a2-inh | 0.685 |
| Cyp1a2-sub | 0.552 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.341 |
| T12 | 0.011 |
| H-ht | 0.39 |
| Dili | 0.942 |
| Roa | 0.838 |
| Fdamdd | 0.274 |
| Skinsen | 0.223 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.203 |
| Bcf | 1.924 |
| Igc50 | 4.905 |
| Lc50 | 6.085 |
| Lc50dm | 6.595 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.81 |
| Nr-aromatase | 0.749 |
| Nr-er | 0.287 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.81 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.411 |
| Sr-p53 | 0.545 |
| Vol | 430.667 |
| Dense | 1.073 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.386 |
| Synth | 2.299 |
| Fsp3 | 0.24 |
| Mce-18 | 56.452 |
| Natural product-likeness | -1.29 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |