| General Information | |
|---|---|
| ZINC ID | ZINC000034847740 |
| Molecular Weight (Da) | 468 |
| SMILES | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 |
| Molecular Formula | C18Cl3F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.748 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.168 |
| Activity (Ki) in nM | 154.882 |
| Polar Surface Area (PSA) | 48.47 |
| 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 | 1.04969358 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.45 |
| Xlogp3 | 5.09 |
| Wlogp | 6 |
| Mlogp | 4.34 |
| Silicos-it log p | 4.3 |
| Consensus log p | 4.64 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 5.59E-04 |
| Esol solubility (mol/l) | 1.19E-06 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 6.59E-04 |
| Ali solubility (mol/l) | 1.41E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 2.99E-05 |
| Silicos-it solubility (mol/l) | 6.38E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.401 |
| Logd | 4.302 |
| Logp | 5.27 |
| F (20%) | 0.021 |
| F (30%) | 0.016 |
| Mdck | 1.30E-05 |
| Ppb | 0.9909 |
| Vdss | 1.927 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.306 |
| Cyp1a2-sub | 0.958 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.383 |
| Cl | 5.344 |
| T12 | 0.027 |
| H-ht | 0.92 |
| Dili | 0.939 |
| Roa | 0.918 |
| Fdamdd | 0.854 |
| Skinsen | 0.147 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.224 |
| Bcf | 2.179 |
| Igc50 | 4.185 |
| Lc50 | 5.566 |
| Lc50dm | 6.259 |
| Nr-ar | 0.365 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.901 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.305 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.269 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.107 |
| Sr-mmp | 0.616 |
| Sr-p53 | 0.861 |
| Vol | 392.373 |
| Dense | 1.188 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.607 |
| Fsp3 | 2.28 |
| Mce-18 | 0.333 |
| Natural product-likeness | 50.75 |
| Alarm nmr | -2.335 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |