| General Information | |
|---|---|
| ZINC ID | ZINC000029473205 |
| Molecular Weight (Da) | 523 |
| SMILES | O=C1NC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C(=O)N1CCN1CCOCC1 |
| Molecular Formula | C21Br2N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.217 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.829 |
| Activity (Ki) in nM | 70.7946 |
| Polar Surface Area (PSA) | 61.88 |
| 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 | 0.927 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.78 |
| Xlogp3 | 3.29 |
| Wlogp | 2.09 |
| Mlogp | 2.96 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.19 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00385 |
| Esol solubility (mol/l) | 0.00000736 |
| Esol class | Moderately |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.0284 |
| Ali solubility (mol/l) | 0.0000544 |
| Ali class | Moderately |
| Silicos-it logsw | -7.39 |
| Silicos-it solubility (mg/ml) | 0.0000212 |
| Silicos-it solubility (mol/l) | 4.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.16 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.329 |
| Logd | 3.745 |
| Logp | 4.088 |
| F (20%) | 0.436 |
| F (30%) | 0.08 |
| Mdck | - |
| Ppb | 93.58% |
| Vdss | 1.282 |
| Fu | 9.77% |
| Cyp1a2-inh | 0.038 |
| Cyp1a2-sub | 0.227 |
| Cyp2c19-inh | 0.845 |
| Cyp2c19-sub | 0.965 |
| Cl | 1.5 |
| T12 | 0.033 |
| H-ht | 0.163 |
| Dili | 0.946 |
| Roa | 0.656 |
| Fdamdd | 0.063 |
| Skinsen | 0.278 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.034 |
| Bcf | 0.421 |
| Igc50 | 2.658 |
| Lc50 | 4.233 |
| Lc50dm | 3.848 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.443 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.347 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.547 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.391 |
| Sr-p53 | 0.31 |
| Vol | 414.383 |
| Dense | 1.257 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.612 |
| Synth | 2.493 |
| Fsp3 | 0.333 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.222 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |