| General Information | |
|---|---|
| ZINC ID | ZINC000034026362 |
| Molecular Weight (Da) | 507 |
| SMILES | COc1cccc2c(C(=O)c3ccc(Br)c4ccccc34)c(C)n(CCN3CCOCC3)c12 |
| Molecular Formula | C27Br1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.027 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.256 |
| Activity (Ki) in nM | 1.82 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 1.01601445 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.44 |
| Xlogp3 | 5.25 |
| Wlogp | 5.06 |
| Mlogp | 3.07 |
| Silicos-it log p | 5.86 |
| Consensus log p | 4.74 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 2.41E-04 |
| Esol solubility (mol/l) | 4.75E-07 |
| Esol class | Poorly sol |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 6.15E-04 |
| Ali solubility (mol/l) | 1.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.78 |
| Silicos-it solubility (mg/ml) | 8.52E-07 |
| Silicos-it solubility (mol/l) | 1.68E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.352 |
| Logd | 4.202 |
| Logp | 5.317 |
| F (20%) | 0.005 |
| F (30%) | 0.006 |
| Mdck | 3.38E-05 |
| Ppb | 0.9752 |
| Vdss | 1.484 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.659 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.366 |
| Cl | 5.499 |
| T12 | 0.009 |
| H-ht | 0.649 |
| Dili | 0.951 |
| Roa | 0.691 |
| Fdamdd | 0.096 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.341 |
| Bcf | 1.369 |
| Igc50 | 5.034 |
| Lc50 | 6.188 |
| Lc50dm | 6.983 |
| Nr-ar | 0.094 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.89 |
| Nr-aromatase | 0.589 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.066 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.553 |
| Sr-atad5 | 0.062 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.532 |
| Sr-p53 | 0.765 |
| Vol | 474.049 |
| Dense | 1.068 |
| Flex | 28 |
| Nstereo | 0.214 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 3 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.326 |
| Fsp3 | 2.511 |
| Mce-18 | 0.296 |
| Natural product-likeness | 60.171 |
| Alarm nmr | -0.801 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |