| General Information | |
|---|---|
| ZINC ID | ZINC000028569846 |
| Molecular Weight (Da) | 435 |
| SMILES | CC(F)(F)Cn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O |
| Molecular Formula | C20H14Cl2F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.137 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.492 |
| Activity (Ki) in nM | 0.1 |
| Polar Surface Area (PSA) | 52.71 |
| 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 | 0.865 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.29 |
| Xlogp3 | 5.15 |
| Wlogp | 6.05 |
| Mlogp | 4.08 |
| Silicos-it log p | 4.76 |
| Consensus log p | 4.67 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 0.000384 |
| Esol solubility (mol/l) | 0.00000088 |
| Esol class | Poorly sol |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000433 |
| Ali solubility (mol/l) | 0.00000099 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.98 |
| Silicos-it solubility (mg/ml) | 0.00000458 |
| Silicos-it solubility (mol/l) | 1.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 0 |
| 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 | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.719 |
| Logd | 3.721 |
| Logp | 3.915 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.70% |
| Vdss | 0.733 |
| Fu | 2.33% |
| Cyp1a2-inh | 0.537 |
| Cyp1a2-sub | 0.698 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.277 |
| Cl | 6.365 |
| T12 | 0.09 |
| H-ht | 0.24 |
| Dili | 0.98 |
| Roa | 0.087 |
| Fdamdd | 0.18 |
| Skinsen | 0.538 |
| Ec | 0.003 |
| Ei | 0.084 |
| Respiratory | 0.725 |
| Bcf | 1.825 |
| Igc50 | 5.025 |
| Lc50 | 6.521 |
| Lc50dm | 5.798 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.09 |
| Nr-ahr | 0.81 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.739 |
| Nr-er-lbd | 0.692 |
| Nr-ppar-gamma | 0.958 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.49 |
| Sr-hse | 0.903 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.976 |
| Vol | 389.22 |
| Dense | 1.115 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.442 |
| Synth | 2.711 |
| Fsp3 | 0.15 |
| Mce-18 | 25 |
| Natural product-likeness | -1.32 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |