| General Information | |
|---|---|
| ZINC ID | ZINC000036294683 |
| Molecular Weight (Da) | 506 |
| SMILES | C[C@H](NC(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl4N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.132 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.847 |
| Activity (Ki) in nM | 66.0693 |
| Polar Surface Area (PSA) | 59.81 |
| 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 | 1.21 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.09 |
| Ilogp | 4.45 |
| Xlogp3 | 7.34 |
| Wlogp | 6.71 |
| Mlogp | 5.4 |
| Silicos-it log p | 6.25 |
| Consensus log p | 6.03 |
| Esol log s | -7.74 |
| Esol solubility (mg/ml) | 0.00000924 |
| Esol solubility (mol/l) | 1.83E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.42 |
| Ali solubility (mg/ml) | 0.00000191 |
| Ali solubility (mol/l) | 3.77E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.3 |
| Silicos-it solubility (mg/ml) | 2.52E-08 |
| Silicos-it solubility (mol/l) | 4.98E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.18 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.434 |
| Logd | 3.179 |
| Logp | 6.542 |
| F (20%) | 0.001 |
| F (30%) | 0.03 |
| Mdck | - |
| Ppb | 99.15% |
| Vdss | 0.929 |
| Fu | 1.50% |
| Cyp1a2-inh | 0.713 |
| Cyp1a2-sub | 0.189 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.063 |
| Cl | 0.972 |
| T12 | 0.007 |
| H-ht | 0.647 |
| Dili | 0.984 |
| Roa | 0.12 |
| Fdamdd | 0.91 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.051 |
| Bcf | 2.867 |
| Igc50 | 5.126 |
| Lc50 | 6.388 |
| Lc50dm | 5.734 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.769 |
| Nr-aromatase | 0.899 |
| Nr-er | 0.849 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.292 |
| Sr-are | 0.957 |
| Sr-atad5 | 0.578 |
| Sr-hse | 0.137 |
| Sr-mmp | 0.882 |
| Sr-p53 | 0.951 |
| Vol | 454.122 |
| Dense | 1.11 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.316 |
| Synth | 2.692 |
| Fsp3 | 0.087 |
| Mce-18 | 48 |
| Natural product-likeness | -1.599 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |