| General Information | |
|---|---|
| ZINC ID | ZINC000038347748 |
| Molecular Weight (Da) | 456 |
| SMILES | O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F |
| Molecular Formula | C20Cl2F3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.216 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.514 |
| Activity (Ki) in nM | 1.5136 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.994 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.31 |
| Xlogp3 | 5.46 |
| Wlogp | 6.12 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.73 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.000249 |
| Esol solubility (mol/l) | 0.00000054 |
| Esol class | Poorly sol |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 0.00028 |
| Ali solubility (mol/l) | 0.00000061 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.63 |
| Silicos-it solubility (mg/ml) | 0.0000106 |
| Silicos-it solubility (mol/l) | 2.33E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.21 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.913 |
| Logd | 4.16 |
| Logp | 4.603 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.65% |
| Vdss | 0.929 |
| Fu | 2.11% |
| Cyp1a2-inh | 0.415 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.327 |
| Cl | 4.465 |
| T12 | 0.026 |
| H-ht | 0.163 |
| Dili | 0.958 |
| Roa | 0.19 |
| Fdamdd | 0.232 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.42 |
| Bcf | 2.106 |
| Igc50 | 4.435 |
| Lc50 | 6.105 |
| Lc50dm | 5.819 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.406 |
| Nr-ahr | 0.835 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.396 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.088 |
| Sr-are | 0.787 |
| Sr-atad5 | 0.326 |
| Sr-hse | 0.083 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.881 |
| Vol | 395.718 |
| Dense | 1.15 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.542 |
| Synth | 2.694 |
| Fsp3 | 0.2 |
| Mce-18 | 54.167 |
| Natural product-likeness | -1.406 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |