| General Information | |
|---|---|
| ZINC ID | ZINC000028568455 |
| Molecular Weight (Da) | 439 |
| SMILES | O=c1c2nn(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2ncn1CC(F)(F)F |
| Molecular Formula | C19Cl2F3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.005 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.047 |
| Activity (Ki) in nM | 28.1838 |
| 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 | 1.005 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.14 |
| Xlogp3 | 5.22 |
| Wlogp | 6.38 |
| Mlogp | 4.38 |
| Silicos-it log p | 4.66 |
| Consensus log p | 4.76 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.00033 |
| Esol solubility (mol/l) | 0.00000075 |
| Esol class | Poorly sol |
| Ali log s | -6.07 |
| Ali solubility (mg/ml) | 0.00037 |
| Ali solubility (mol/l) | 0.00000084 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.87 |
| Silicos-it solubility (mg/ml) | 0.00000598 |
| Silicos-it solubility (mol/l) | 1.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| 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 | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.639 |
| Logd | 3.662 |
| Logp | 3.734 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.75% |
| Vdss | 1.361 |
| Fu | 2.40% |
| Cyp1a2-inh | 0.567 |
| Cyp1a2-sub | 0.51 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.201 |
| Cl | 5.547 |
| T12 | 0.049 |
| H-ht | 0.364 |
| Dili | 0.98 |
| Roa | 0.093 |
| Fdamdd | 0.326 |
| Skinsen | 0.569 |
| Ec | 0.003 |
| Ei | 0.047 |
| Respiratory | 0.811 |
| Bcf | 1.802 |
| Igc50 | 4.921 |
| Lc50 | 6.783 |
| Lc50dm | 6.099 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.453 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.551 |
| Nr-er-lbd | 0.239 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.914 |
| Sr-atad5 | 0.46 |
| Sr-hse | 0.907 |
| Sr-mmp | 0.911 |
| Sr-p53 | 0.976 |
| Vol | 377.992 |
| Dense | 1.159 |
| Flex | 0.174 |
| 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 | 0.446 |
| Synth | 2.608 |
| Fsp3 | 0.105 |
| Mce-18 | 25 |
| Natural product-likeness | -1.573 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |