| General Information | |
|---|---|
| ZINC ID | ZINC000028864805 |
| Molecular Weight (Da) | 468 |
| SMILES | O=C(c1cn(Cc2ccc(Br)cc2)c2ccccc2c1=O)c1cccc2ccccc12 |
| Molecular Formula | C27Br1N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.566 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.761 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 39.07 |
| 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 | 1.26201868 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 26 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.34 |
| Xlogp3 | 6.68 |
| Wlogp | 6.2 |
| Mlogp | 4.18 |
| Silicos-it log p | 6.61 |
| Consensus log p | 5.4 |
| Esol log s | -7.31 |
| Esol solubility (mg/ml) | 2.30E-05 |
| Esol solubility (mol/l) | 4.91E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.3 |
| Ali solubility (mg/ml) | 2.33E-05 |
| Ali solubility (mol/l) | 4.97E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.55 |
| Silicos-it solubility (mg/ml) | 1.31E-08 |
| Silicos-it solubility (mol/l) | 2.80E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.41 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.654 |
| Logd | 3.862 |
| Logp | 5.82 |
| F (20%) | 0.02 |
| F (30%) | 0.133 |
| Mdck | 1.24E-05 |
| Ppb | 1.006 |
| Vdss | 0.59 |
| Fu | 0.0054 |
| Cyp1a2-inh | 0.663 |
| Cyp1a2-sub | 0.17 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.059 |
| Cl | 1.444 |
| T12 | 0.011 |
| H-ht | 0.048 |
| Dili | 0.921 |
| Roa | 0.421 |
| Fdamdd | 0.696 |
| Skinsen | 0.505 |
| Ec | 0.003 |
| Ei | 0.906 |
| Respiratory | 0.032 |
| Bcf | 2.13 |
| Igc50 | 5.466 |
| Lc50 | 6.338 |
| Lc50dm | 6.942 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.732 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.847 |
| Nr-er-lbd | 0.225 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.869 |
| Sr-atad5 | 0.225 |
| Sr-hse | 0.055 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.578 |
| Vol | 443.716 |
| Dense | 1.053 |
| Flex | 30 |
| Nstereo | 0.133 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.295 |
| Fsp3 | 2.085 |
| Mce-18 | 0.037 |
| Natural product-likeness | 26 |
| Alarm nmr | -0.87 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |