| General Information | |
|---|---|
| ZINC ID | ZINC000040873136 |
| Molecular Weight (Da) | 449 |
| SMILES | NC(=O)c1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)cc2C(F)(F)F)cc1 |
| Molecular Formula | C21Cl1F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.272 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 4.14 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 97.11 |
| 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 | 1.08523702 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.1 |
| Ilogp | 2.34 |
| Xlogp3 | 3.89 |
| Wlogp | 5.53 |
| Mlogp | 3.03 |
| Silicos-it log p | 4.16 |
| Consensus log p | 3.79 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 4.75E-03 |
| Esol solubility (mol/l) | 1.06E-05 |
| Esol class | Moderately |
| Ali log s | -5.63 |
| Ali solubility (mg/ml) | 1.06E-03 |
| Ali solubility (mol/l) | 2.36E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.48 |
| Silicos-it solubility (mg/ml) | 1.47E-06 |
| Silicos-it solubility (mol/l) | 3.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| 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 | 3 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.229 |
| Logd | 3.323 |
| Logp | 3.747 |
| F (20%) | 0.001 |
| F (30%) | 0.58 |
| Mdck | 7.63E-06 |
| Ppb | 0.9926 |
| Vdss | 1.233 |
| Fu | 0.0115 |
| Cyp1a2-inh | 0.864 |
| Cyp1a2-sub | 0.365 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.062 |
| Cl | 3.893 |
| T12 | 0.129 |
| H-ht | 0.878 |
| Dili | 0.961 |
| Roa | 0.544 |
| Fdamdd | 0.956 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.121 |
| Bcf | 0.886 |
| Igc50 | 4.155 |
| Lc50 | 5.331 |
| Lc50dm | 6.213 |
| Nr-ar | 0.109 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.906 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.649 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.782 |
| Sr-p53 | 0.455 |
| Vol | 412.083 |
| Dense | 1.087 |
| Flex | 21 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.55 |
| Fsp3 | 2.746 |
| Mce-18 | 0.095 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.5 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |