| General Information | |
|---|---|
| ZINC ID | ZINC000013473147 |
| Molecular Weight (Da) | 468 |
| SMILES | O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CCCO |
| Molecular Formula | C18Br2N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.281 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 3.525 |
| Activity (Ki) in nM | 102.329 |
| Polar Surface Area (PSA) | 69.64 |
| 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 | 1.11982071 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.19 |
| Xlogp3 | 3.3 |
| Wlogp | 2.52 |
| Mlogp | 3.13 |
| Silicos-it log p | 3.8 |
| Consensus log p | 3.19 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00666 |
| Esol solubility (mol/l) | 0.0000142 |
| Esol class | Moderately |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 0.0171 |
| Ali solubility (mol/l) | 0.0000365 |
| Ali class | Moderately |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 0.0000373 |
| Silicos-it solubility (mol/l) | 7.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.81 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.209 |
| Logd | 3.374 |
| Logp | 3.77 |
| F (20%) | 0.028 |
| F (30%) | 0.272 |
| Mdck | - |
| Ppb | 94.02% |
| Vdss | 0.805 |
| Fu | 9.93% |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.717 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.949 |
| Cl | 1.261 |
| T12 | 0.135 |
| H-ht | 0.148 |
| Dili | 0.974 |
| Roa | 0.547 |
| Fdamdd | 0.036 |
| Skinsen | 0.289 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.015 |
| Bcf | 0.486 |
| Igc50 | 3.145 |
| Lc50 | 4.416 |
| Lc50dm | 3.779 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.513 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.284 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.447 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.8 |
| Sr-p53 | 0.505 |
| Vol | 360.055 |
| Dense | 1.294 |
| Flex | 0.263 |
| 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 | 0.662 |
| Synth | 2.41 |
| Fsp3 | 0.222 |
| Mce-18 | 39.727 |
| Natural product-likeness | -0.758 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |