| General Information | |
|---|---|
| ZINC ID | ZINC000040873828 |
| Molecular Weight (Da) | 451 |
| SMILES | O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C19Br1Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.58 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.308 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.23901593 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.59 |
| Xlogp3 | 5.33 |
| Wlogp | 5.44 |
| Mlogp | 4.57 |
| Silicos-it log p | 5 |
| Consensus log p | 4.79 |
| Esol log s | -6.15 |
| Esol solubility (mg/ml) | 0.00032 |
| Esol solubility (mol/l) | 0.00000071 |
| Esol class | Poorly sol |
| Ali log s | -6.07 |
| Ali solubility (mg/ml) | 0.000386 |
| Ali solubility (mol/l) | 0.00000085 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8 |
| Silicos-it solubility (mg/ml) | 0.00000449 |
| Silicos-it solubility (mol/l) | 9.95E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.793 |
| Logd | 3.547 |
| Logp | 5.282 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.18% |
| Vdss | 1.63 |
| Fu | 1.79% |
| Cyp1a2-inh | 0.61 |
| Cyp1a2-sub | 0.104 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.169 |
| Cl | 1.727 |
| T12 | 0.031 |
| H-ht | 0.435 |
| Dili | 0.964 |
| Roa | 0.838 |
| Fdamdd | 0.649 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.082 |
| Bcf | 2.284 |
| Igc50 | 4.857 |
| Lc50 | 6.141 |
| Lc50dm | 6.019 |
| Nr-ar | 0.052 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.89 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.708 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.642 |
| Sr-are | 0.852 |
| Sr-atad5 | 0.625 |
| Sr-hse | 0.713 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.912 |
| Vol | 370.712 |
| Dense | 1.211 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.57 |
| Synth | 2.213 |
| Fsp3 | 0.158 |
| Mce-18 | 50 |
| Natural product-likeness | -1.765 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |