| General Information | |
|---|---|
| ZINC ID | ZINC000028568339 |
| Molecular Weight (Da) | 481 |
| SMILES | CC(C)c1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F |
| Molecular Formula | C22Cl2F3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.456 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 7.132 |
| Activity (Ki) in nM | 6.0256 |
| 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 | 1.037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.82 |
| Xlogp3 | 6.25 |
| Wlogp | 7.5 |
| Mlogp | 5 |
| Silicos-it log p | 5.8 |
| Consensus log p | 5.67 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 0.0000582 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.14 |
| Ali solubility (mg/ml) | 0.0000346 |
| Ali solubility (mol/l) | 7.18E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.64 |
| Silicos-it solubility (mg/ml) | 0.00000109 |
| Silicos-it solubility (mol/l) | 2.26E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.095 |
| Logd | 4.296 |
| Logp | 4.85 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.73% |
| Vdss | 0.424 |
| Fu | 1.55% |
| Cyp1a2-inh | 0.214 |
| Cyp1a2-sub | 0.868 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.627 |
| Cl | 6.546 |
| T12 | 0.02 |
| H-ht | 0.693 |
| Dili | 0.978 |
| Roa | 0.189 |
| Fdamdd | 0.53 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.181 |
| Bcf | 1.245 |
| Igc50 | 5.218 |
| Lc50 | 7.02 |
| Lc50dm | 6.56 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.239 |
| Nr-ahr | 0.549 |
| Nr-aromatase | 0.82 |
| Nr-er | 0.75 |
| Nr-er-lbd | 0.606 |
| Nr-ppar-gamma | 0.939 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.386 |
| Sr-hse | 0.877 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.982 |
| Vol | 429.88 |
| Dense | 1.117 |
| 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 | 0.347 |
| Synth | 2.739 |
| Fsp3 | 0.227 |
| Mce-18 | 27 |
| Natural product-likeness | -1.432 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |