| General Information | |
|---|---|
| ZINC ID | ZINC000049899451 |
| Molecular Weight (Da) | 663 |
| SMILES | O=C(Nc1ccccc1)c1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C28Br1Cl2F3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.588 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| LogP | 8.014 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 85.84 |
| 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 | 1.232 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.37 |
| Xlogp3 | 7.56 |
| Wlogp | 9.51 |
| Mlogp | 5.99 |
| Silicos-it log p | 7.39 |
| Consensus log p | 6.96 |
| Esol log s | -8.69 |
| Esol solubility (mg/ml) | 0.00000135 |
| Esol solubility (mol/l) | 2.03E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.2 |
| Ali solubility (mg/ml) | 0.00000042 |
| Ali solubility (mol/l) | 6.33E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.35 |
| Silicos-it solubility (mg/ml) | 2.99E-10 |
| Silicos-it solubility (mol/l) | 4.51E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.556 |
| Logd | 4.614 |
| Logp | 6.599 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 7.96E-06 |
| Ppb | 1.0056 |
| Vdss | 4.551 |
| Fu | 0.0167 |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.186 |
| Cyp2c19-inh | 0.806 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.892 |
| T12 | 0.005 |
| H-ht | 0.312 |
| Dili | 0.984 |
| Roa | 0.849 |
| Fdamdd | 0.725 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.883 |
| Bcf | 1.959 |
| Igc50 | 5.219 |
| Lc50 | 6.292 |
| Lc50dm | 6.186 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.629 |
| Nr-ahr | 0.82 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.742 |
| Nr-er-lbd | 0.563 |
| Nr-ppar-gamma | 0.958 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.369 |
| Sr-hse | 0.744 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.985 |
| Vol | 545.068 |
| Dense | 1.213 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.197 |
| Synth | 2.979 |
| Fsp3 | 0.143 |
| Mce-18 | 80.938 |
| Natural product-likeness | -1.28 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |