| General Information | |
|---|---|
| ZINC ID | ZINC000040943102 |
| Molecular Weight (Da) | 480 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CF)o1 |
| Molecular Formula | C22Cl3F1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.508 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 7.396 |
| Activity (Ki) in nM | 14.7911 |
| 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 | 0.811 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.26 |
| Xlogp3 | 6.81 |
| Wlogp | 7.58 |
| Mlogp | 5.48 |
| Silicos-it log p | 6.84 |
| Consensus log p | 6.2 |
| Esol log s | -7.3 |
| Esol solubility (mg/ml) | 0.000024 |
| Esol solubility (mol/l) | 5.01E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.81 |
| Ali solubility (mg/ml) | 0.00000744 |
| Ali solubility (mol/l) | 1.55E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.02 |
| Silicos-it solubility (mg/ml) | 4.62E-08 |
| Silicos-it solubility (mol/l) | 9.64E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.878 |
| Logd | 4.86 |
| Logp | 6.066 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.80% |
| Vdss | 4.131 |
| Fu | 2.08% |
| Cyp1a2-inh | 0.216 |
| Cyp1a2-sub | 0.724 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.085 |
| Cl | 5.176 |
| T12 | 0.021 |
| H-ht | 0.263 |
| Dili | 0.979 |
| Roa | 0.903 |
| Fdamdd | 0.872 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.985 |
| Bcf | 2.852 |
| Igc50 | 5.079 |
| Lc50 | 6.806 |
| Lc50dm | 5.705 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.197 |
| Nr-ahr | 0.233 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.912 |
| Nr-er-lbd | 0.237 |
| Nr-ppar-gamma | 0.716 |
| Sr-are | 0.933 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.155 |
| Sr-mmp | 0.956 |
| Sr-p53 | 0.914 |
| Vol | 432.956 |
| Dense | 1.104 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.308 |
| Synth | 2.771 |
| Fsp3 | 0.227 |
| Mce-18 | 26 |
| Natural product-likeness | -1.353 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |