| General Information | |
|---|---|
| ZINC ID | ZINC000028569732 |
| Molecular Weight (Da) | 467 |
| SMILES | CCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F |
| Molecular Formula | C21Cl2F3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.04 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.669 |
| Activity (Ki) in nM | 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 | 0.895 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 3.83 |
| Xlogp3 | 5.68 |
| Wlogp | 6.94 |
| Mlogp | 4.8 |
| Silicos-it log p | 5.57 |
| Consensus log p | 5.37 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 0.000152 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.000131 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 0.0000011 |
| Silicos-it solubility (mol/l) | 2.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.637 |
| Logd | 4.106 |
| Logp | 4.307 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.23% |
| Vdss | 0.518 |
| Fu | 1.37% |
| Cyp1a2-inh | 0.381 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.464 |
| Cl | 7.832 |
| T12 | 0.09 |
| H-ht | 0.837 |
| Dili | 0.97 |
| Roa | 0.209 |
| Fdamdd | 0.794 |
| Skinsen | 0.149 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.378 |
| Bcf | 1.326 |
| Igc50 | 5.092 |
| Lc50 | 6.65 |
| Lc50dm | 6.434 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.64 |
| Nr-ahr | 0.538 |
| Nr-aromatase | 0.845 |
| Nr-er | 0.67 |
| Nr-er-lbd | 0.543 |
| Nr-ppar-gamma | 0.968 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.371 |
| Sr-hse | 0.873 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.982 |
| Vol | 412.584 |
| Dense | 1.13 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.388 |
| Synth | 2.696 |
| Fsp3 | 0.19 |
| Mce-18 | 26 |
| Natural product-likeness | -1.621 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |