| General Information | |
|---|---|
| ZINC ID | ZINC000036294745 |
| Molecular Weight (Da) | 508 |
| SMILES | CCCCCCCN1C(=O)NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C1=O |
| Molecular Formula | C22Br2N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.8 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 6.7 |
| Activity (Ki) in nM | 97.7237 |
| Polar Surface Area (PSA) | 49.41 |
| 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 | 1.1181581 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.46 |
| Xlogp3 | 6.5 |
| Wlogp | 5.11 |
| Mlogp | 4.41 |
| Silicos-it log p | 5.97 |
| Consensus log p | 5.29 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000677 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000236 |
| Ali solubility (mol/l) | 4.64E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.23 |
| Silicos-it solubility (mg/ml) | 0.00000029 |
| Silicos-it solubility (mol/l) | 5.87E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.944 |
| Logd | 4.887 |
| Logp | 6.516 |
| F (20%) | 0.005 |
| F (30%) | 0.11 |
| Mdck | - |
| Ppb | 97.98% |
| Vdss | 0.672 |
| Fu | 2.90% |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.958 |
| Cl | 1.075 |
| T12 | 0.028 |
| H-ht | 0.089 |
| Dili | 0.971 |
| Roa | 0.271 |
| Fdamdd | 0.048 |
| Skinsen | 0.411 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.022 |
| Bcf | 1.298 |
| Igc50 | 4.864 |
| Lc50 | 5.857 |
| Lc50dm | 5.478 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.681 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.706 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.767 |
| Vol | 420.448 |
| Dense | 1.204 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.353 |
| Synth | 2.37 |
| Fsp3 | 0.364 |
| Mce-18 | 39.267 |
| Natural product-likeness | -0.73 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |