| General Information | |
|---|---|
| ZINC ID | ZINC000028568340 |
| Molecular Weight (Da) | 438 |
| SMILES | O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ccn1CC(F)(F)F |
| Molecular Formula | C20Cl2F3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.524 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.246 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 39.82 |
| 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 | 0.992 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.26 |
| Xlogp3 | 5.85 |
| Wlogp | 6.98 |
| Mlogp | 4.74 |
| Silicos-it log p | 5.22 |
| Consensus log p | 5.21 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.000134 |
| Esol solubility (mol/l) | 0.0000003 |
| Esol class | Poorly sol |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 0.000153 |
| Ali solubility (mol/l) | 0.00000034 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 0.00000253 |
| Silicos-it solubility (mol/l) | 5.77E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.729 |
| Logd | 4.32 |
| Logp | 4.893 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.90% |
| Vdss | 0.616 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.336 |
| Cyp1a2-sub | 0.605 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.199 |
| Cl | 6.239 |
| T12 | 0.022 |
| H-ht | 0.479 |
| Dili | 0.97 |
| Roa | 0.153 |
| Fdamdd | 0.531 |
| Skinsen | 0.219 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.659 |
| Bcf | 1.699 |
| Igc50 | 5.146 |
| Lc50 | 6.712 |
| Lc50dm | 6.314 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.288 |
| Nr-ahr | 0.815 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.52 |
| Nr-ppar-gamma | 0.925 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.498 |
| Sr-hse | 0.9 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.967 |
| Vol | 384.291 |
| Dense | 1.137 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.41 |
| Synth | 2.532 |
| Fsp3 | 0.1 |
| Mce-18 | 25 |
| Natural product-likeness | -1.536 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |