| General Information | |
|---|---|
| ZINC ID | ZINC000040913571 |
| Molecular Weight (Da) | 498 |
| SMILES | O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1 |
| Molecular Formula | C19Cl2I1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.365 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.138 |
| Activity (Ki) in nM | 208.93 |
| 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 | 1.17327845 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.55 |
| Xlogp3 | 5.29 |
| Wlogp | 5.28 |
| Mlogp | 4.68 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.82 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000192 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 0.000469 |
| Ali solubility (mol/l) | 0.00000094 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000445 |
| Silicos-it solubility (mol/l) | 8.93E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.771 |
| Logd | 3.185 |
| Logp | 5.421 |
| F (20%) | 0.001 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 98.85% |
| Vdss | 1.139 |
| Fu | 1.51% |
| Cyp1a2-inh | 0.623 |
| Cyp1a2-sub | 0.126 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.137 |
| Cl | 1.892 |
| T12 | 0.029 |
| H-ht | 0.511 |
| Dili | 0.956 |
| Roa | 0.515 |
| Fdamdd | 0.596 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.079 |
| Bcf | 2.496 |
| Igc50 | 5.021 |
| Lc50 | 6.1 |
| Lc50dm | 5.999 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.823 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.693 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.879 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.477 |
| Sr-hse | 0.684 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.914 |
| Vol | 376.706 |
| Dense | 1.319 |
| 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 | 0.494 |
| Synth | 2.315 |
| Fsp3 | 0.158 |
| Mce-18 | 50 |
| Natural product-likeness | -1.956 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |