| General Information | |
|---|---|
| ZINC ID | ZINC000003820123 |
| Molecular Weight (Da) | 522 |
| SMILES | Cc1c(-c2cn(C(C)(C)c3ccccc3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28H23Cl3N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.093 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 35 |
| LogP | 8.464 |
| Activity (Ki) in nM | 0.1 |
| Polar Surface Area (PSA) | 35.64 |
| 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 | 1.102 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.83 |
| Xlogp3 | 7.78 |
| Wlogp | 8.45 |
| Mlogp | 5.69 |
| Silicos-it log p | 7.24 |
| Consensus log p | 6.8 |
| Esol log s | -8.24 |
| Esol solubility (mg/ml) | 0.00000301 |
| Esol solubility (mol/l) | 5.77E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.37 |
| Ali solubility (mg/ml) | 0.00000221 |
| Ali solubility (mol/l) | 4.24E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.35 |
| Silicos-it solubility (mg/ml) | 2.36E-09 |
| Silicos-it solubility (mol/l) | 4.52E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.96 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.498 |
| Logd | 5.542 |
| Logp | 7.333 |
| F (20%) | 0.005 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 98.66% |
| Vdss | 2.671 |
| Fu | 1.62% |
| Cyp1a2-inh | 0.367 |
| Cyp1a2-sub | 0.545 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.079 |
| Cl | 6.523 |
| T12 | 0.022 |
| H-ht | 0.053 |
| Dili | 0.983 |
| Roa | 0.14 |
| Fdamdd | 0.598 |
| Skinsen | 0.21 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.026 |
| Bcf | 3.948 |
| Igc50 | 5.359 |
| Lc50 | 6.98 |
| Lc50dm | 5.728 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.63 |
| Nr-aromatase | 0.991 |
| Nr-er | 0.862 |
| Nr-er-lbd | 0.608 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.897 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.936 |
| Vol | 505.408 |
| Dense | 1.029 |
| Flex | 0.179 |
| 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 | 0.232 |
| Synth | 2.785 |
| Fsp3 | 0.143 |
| Mce-18 | 30 |
| Natural product-likeness | -1.041 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |