| General Information | |
|---|---|
| ZINC ID | ZINC000040976071 |
| Molecular Weight (Da) | 432 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1 |
| Molecular Formula | C19Cl2F1N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.557 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.42 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 93.8 |
| 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 | 1.11604571 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.11 |
| Ilogp | 2.91 |
| Xlogp3 | 3.79 |
| Wlogp | 4.93 |
| Mlogp | 2.81 |
| Silicos-it log p | 4.81 |
| Consensus log p | 3.85 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 0.00388 |
| Esol solubility (mol/l) | 0.00000897 |
| Esol class | Moderately |
| Ali log s | -5.45 |
| Ali solubility (mg/ml) | 0.00152 |
| Ali solubility (mol/l) | 0.00000352 |
| Ali class | Moderately |
| Silicos-it logsw | -9.04 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 9.02E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| Lipinski number of violations | 0 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.391 |
| Logd | 3.393 |
| Logp | 3.902 |
| F (20%) | 0 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 99.14% |
| Vdss | 2.483 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.941 |
| Cyp1a2-sub | 0.578 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.06 |
| Cl | 2.885 |
| T12 | 0.116 |
| H-ht | 0.93 |
| Dili | 0.989 |
| Roa | 0.348 |
| Fdamdd | 0.917 |
| Skinsen | 0.558 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.939 |
| Bcf | 1.926 |
| Igc50 | 3.483 |
| Lc50 | 3.887 |
| Lc50dm | 4.552 |
| Nr-ar | 0.322 |
| Nr-ar-lbd | 0.185 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.164 |
| Nr-er | 0.439 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.883 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.318 |
| Sr-hse | 0.073 |
| Sr-mmp | 0.649 |
| Sr-p53 | 0.883 |
| Vol | 383.007 |
| Dense | 1.125 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.492 |
| Synth | 2.533 |
| Fsp3 | 0.105 |
| Mce-18 | 22 |
| Natural product-likeness | -2.407 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |