| General Information | |
|---|---|
| ZINC ID | ZINC000040918681 |
| Molecular Weight (Da) | 460 |
| SMILES | Fc1ccc(-c2noc(C3CCN(c4ccc(Cl)c(C(F)(F)F)c4)CC3)n2)c(Cl)c1 |
| Molecular Formula | C20Cl2F4N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.869 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.165 |
| Activity (Ki) in nM | 380.189 |
| Polar Surface Area (PSA) | 42.16 |
| 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 | 0.96372669 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.14 |
| Xlogp3 | 6.44 |
| Wlogp | 7.78 |
| Mlogp | 5.37 |
| Silicos-it log p | 6.18 |
| Consensus log p | 5.98 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 5.71E-05 |
| Esol solubility (mol/l) | 1.24E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 3.50E-05 |
| Ali solubility (mol/l) | 7.60E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 1.01E-06 |
| Silicos-it solubility (mol/l) | 2.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.962 |
| Logd | 4.553 |
| Logp | 6.178 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.10E-05 |
| Ppb | 1.0052 |
| Vdss | 4.35 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.694 |
| Cyp1a2-sub | 0.71 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.063 |
| Cl | 3.444 |
| T12 | 0.008 |
| H-ht | 0.984 |
| Dili | 0.975 |
| Roa | 0.883 |
| Fdamdd | 0.921 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.896 |
| Bcf | 2.687 |
| Igc50 | 4.915 |
| Lc50 | 6.157 |
| Lc50dm | 6.719 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.753 |
| Nr-ahr | 0.814 |
| Nr-aromatase | 0.839 |
| Nr-er | 0.379 |
| Nr-er-lbd | 0.27 |
| Nr-ppar-gamma | 0.381 |
| Sr-are | 0.859 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.505 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.906 |
| Vol | 395.632 |
| Dense | 1.16 |
| Flex | 23 |
| Nstereo | 0.174 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.414 |
| Fsp3 | 2.452 |
| Mce-18 | 0.3 |
| Natural product-likeness | 59.615 |
| Alarm nmr | -2.12 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |