| General Information | |
|---|---|
| ZINC ID | ZINC000040862108 |
| Molecular Weight (Da) | 514 |
| SMILES | Cc1c(-c2nnc(C3(C(F)(F)F)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3F3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.12 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 7.137 |
| Activity (Ki) in nM | 54.9541 |
| 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 | 1.165 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.24 |
| Xlogp3 | 6.84 |
| Wlogp | 8.65 |
| Mlogp | 5.55 |
| Silicos-it log p | 7.18 |
| Consensus log p | 6.49 |
| Esol log s | -7.5 |
| Esol solubility (mg/ml) | 0.0000163 |
| Esol solubility (mol/l) | 3.18E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.84 |
| Ali solubility (mg/ml) | 0.00000742 |
| Ali solubility (mol/l) | 1.44E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.18 |
| Silicos-it solubility (mg/ml) | 3.43E-08 |
| Silicos-it solubility (mol/l) | 6.67E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.542 |
| Logd | 4.723 |
| Logp | 6.126 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.29% |
| Vdss | 3.629 |
| Fu | 1.80% |
| Cyp1a2-inh | 0.256 |
| Cyp1a2-sub | 0.858 |
| Cyp2c19-inh | 0.638 |
| Cyp2c19-sub | 0.082 |
| Cl | 3.401 |
| T12 | 0.023 |
| H-ht | 0.291 |
| Dili | 0.862 |
| Roa | 0.529 |
| Fdamdd | 0.8 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.963 |
| Bcf | 3.05 |
| Igc50 | 4.857 |
| Lc50 | 5.976 |
| Lc50dm | 6.105 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.619 |
| Nr-ahr | 0.41 |
| Nr-aromatase | 0.956 |
| Nr-er | 0.793 |
| Nr-er-lbd | 0.364 |
| Nr-ppar-gamma | 0.41 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.377 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.868 |
| Sr-p53 | 0.934 |
| Vol | 436.534 |
| Dense | 1.173 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.284 |
| Synth | 2.949 |
| Fsp3 | 0.227 |
| Mce-18 | 71.111 |
| Natural product-likeness | -1.078 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |