| General Information | |
|---|---|
| ZINC ID | ZINC000028568764 |
| Molecular Weight (Da) | 403 |
| SMILES | O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CCF |
| Molecular Formula | C19Cl2F1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.155 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 5.44 |
| Activity (Ki) in nM | 3.02 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.13 |
| Xlogp3 | 4.45 |
| Wlogp | 4.95 |
| Mlogp | 4.16 |
| Silicos-it log p | 4.41 |
| Consensus log p | 4.22 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00141 |
| Esol solubility (mol/l) | 0.00000351 |
| Esol class | Moderately |
| Ali log s | -5.28 |
| Ali solubility (mg/ml) | 0.00214 |
| Ali solubility (mol/l) | 0.0000053 |
| Ali class | Moderately |
| Silicos-it logsw | -7.7 |
| Silicos-it solubility (mg/ml) | 0.0000081 |
| Silicos-it solubility (mol/l) | 2.01E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.079 |
| Logd | 3.242 |
| Logp | 3.277 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.63% |
| Vdss | 1.043 |
| Fu | 3.90% |
| Cyp1a2-inh | 0.734 |
| Cyp1a2-sub | 0.413 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.206 |
| Cl | 8.536 |
| T12 | 0.195 |
| H-ht | 0.539 |
| Dili | 0.985 |
| Roa | 0.644 |
| Fdamdd | 0.778 |
| Skinsen | 0.171 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.975 |
| Bcf | 1.961 |
| Igc50 | 4.811 |
| Lc50 | 6.535 |
| Lc50dm | 5.554 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.865 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.848 |
| Nr-er-lbd | 0.443 |
| Nr-ppar-gamma | 0.931 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.626 |
| Sr-hse | 0.863 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.964 |
| Vol | 365.857 |
| Dense | 1.099 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.503 |
| Synth | 2.553 |
| Fsp3 | 0.105 |
| Mce-18 | 22 |
| Natural product-likeness | -1.517 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |