| General Information | |
|---|---|
| ZINC ID | ZINC000045496853 |
| Molecular Weight (Da) | 490 |
| SMILES | CCCC[C@H](C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1 |
| Molecular Formula | C24Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.886 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 8.499 |
| Activity (Ki) in nM | 15.1356 |
| Polar Surface Area (PSA) | 56.74 |
| 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 | 0.983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.83 |
| Xlogp3 | 7.93 |
| Wlogp | 8.15 |
| Mlogp | 5.78 |
| Silicos-it log p | 7.5 |
| Consensus log p | 6.84 |
| Esol log s | -7.92 |
| Esol solubility (mg/ml) | 0.00000589 |
| Esol solubility (mol/l) | 0.00000001 |
| Esol class | Poorly sol |
| Ali log s | -8.97 |
| Ali solubility (mg/ml) | 0.00000052 |
| Ali solubility (mol/l) | 1.07E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.54 |
| Silicos-it solubility (mg/ml) | 1.43E-08 |
| Silicos-it solubility (mol/l) | 2.92E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.316 |
| Logd | 5.702 |
| Logp | 7.234 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.22% |
| Vdss | 4.59 |
| Fu | 2.23% |
| Cyp1a2-inh | 0.269 |
| Cyp1a2-sub | 0.466 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.1 |
| Cl | 4.497 |
| T12 | 0.015 |
| H-ht | 0.126 |
| Dili | 0.973 |
| Roa | 0.608 |
| Fdamdd | 0.454 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.707 |
| Bcf | 3.716 |
| Igc50 | 5.407 |
| Lc50 | 6.727 |
| Lc50dm | 6.21 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.146 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.859 |
| Nr-er-lbd | 0.502 |
| Nr-ppar-gamma | 0.048 |
| Sr-are | 0.951 |
| Sr-atad5 | 0.1 |
| Sr-hse | 0.4 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.912 |
| Vol | 461.48 |
| Dense | 1.058 |
| Flex | 0.318 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.263 |
| Synth | 3.057 |
| Fsp3 | 0.292 |
| Mce-18 | 48 |
| Natural product-likeness | -1.102 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |