| General Information | |
|---|---|
| ZINC ID | ZINC000066259742 |
| Molecular Weight (Da) | 442 |
| SMILES | FC(F)(F)c1cccc(-c2cn(CC3CC3)c(-c3cccc(CN4CCOCC4)c3)n2)c1 |
| Molecular Formula | C25F3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.885 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.137 |
| Activity (Ki) in nM | 407.38 |
| Polar Surface Area (PSA) | 30.29 |
| 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 | 0.98175054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.09 |
| Xlogp3 | 4.36 |
| Wlogp | 6.03 |
| Mlogp | 3.86 |
| Silicos-it log p | 5.63 |
| Consensus log p | 4.8 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 2.45E-03 |
| Esol solubility (mol/l) | 5.56E-06 |
| Esol class | Moderately |
| Ali log s | -4.71 |
| Ali solubility (mg/ml) | 8.58E-03 |
| Ali solubility (mol/l) | 1.94E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 6.85E-06 |
| Silicos-it solubility (mol/l) | 1.55E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.301 |
| Logd | 4.546 |
| Logp | 5.085 |
| F (20%) | 0.016 |
| F (30%) | 0.007 |
| Mdck | 9.46E-06 |
| Ppb | 0.9623 |
| Vdss | 2.095 |
| Fu | 0.0227 |
| Cyp1a2-inh | 0.207 |
| Cyp1a2-sub | 0.291 |
| Cyp2c19-inh | 0.701 |
| Cyp2c19-sub | 0.059 |
| Cl | 9.574 |
| T12 | 0.03 |
| H-ht | 0.811 |
| Dili | 0.081 |
| Roa | 0.281 |
| Fdamdd | 0.921 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.817 |
| Bcf | 2.03 |
| Igc50 | 4.773 |
| Lc50 | 5.871 |
| Lc50dm | 6.634 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.049 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.09 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.416 |
| Sr-mmp | 0.237 |
| Sr-p53 | 0.438 |
| Vol | 437.065 |
| Dense | 1.009 |
| Flex | 26 |
| Nstereo | 0.269 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.508 |
| Fsp3 | 2.495 |
| Mce-18 | 0.4 |
| Natural product-likeness | 64.8 |
| Alarm nmr | -1.59 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |