| General Information | |
|---|---|
| ZINC ID | ZINC000028645252 |
| Molecular Weight (Da) | 407 |
| SMILES | O=C(NCc1ccccc1)c1cnc(Nc2ccc(Cl)cc2)nc1C(F)(F)F |
| Molecular Formula | C19Cl1F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.651 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.949 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 66.91 |
| 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 | 1.03608155 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.06 |
| Xlogp3 | 4.4 |
| Wlogp | 5.82 |
| Mlogp | 3.22 |
| Silicos-it log p | 4.36 |
| Consensus log p | 4.17 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 2.89E-03 |
| Esol solubility (mol/l) | 7.12E-06 |
| Esol class | Moderately |
| Ali log s | -5.52 |
| Ali solubility (mg/ml) | 1.22E-03 |
| Ali solubility (mol/l) | 3.00E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.56 |
| Silicos-it solubility (mg/ml) | 1.12E-06 |
| Silicos-it solubility (mol/l) | 2.74E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.855 |
| Logd | 4.012 |
| Logp | 4.282 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 2.03E-05 |
| Ppb | 0.9835 |
| Vdss | 1.813 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.818 |
| Cyp1a2-sub | 0.754 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.626 |
| T12 | 0.291 |
| H-ht | 0.988 |
| Dili | 0.935 |
| Roa | 0.812 |
| Fdamdd | 0.939 |
| Skinsen | 0.34 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.925 |
| Bcf | 1.194 |
| Igc50 | 3.838 |
| Lc50 | 5.345 |
| Lc50dm | 6.757 |
| Nr-ar | 0.214 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.339 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.094 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.709 |
| Sr-p53 | 0.606 |
| Vol | 371.337 |
| Dense | 1.094 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.68 |
| Fsp3 | 2.639 |
| Mce-18 | 0.105 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.468 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |