| General Information | |
|---|---|
| ZINC ID | ZINC000066252495 |
| Molecular Weight (Da) | 492 |
| SMILES | O=C(c1ccccc1)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1 |
| Molecular Formula | C28F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.785 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 5.765 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.96341604 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.35 |
| Xlogp3 | 5.22 |
| Wlogp | 6.38 |
| Mlogp | 4.41 |
| Silicos-it log p | 5.77 |
| Consensus log p | 5.23 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 3.20E-04 |
| Esol solubility (mol/l) | 6.51E-07 |
| Esol class | Poorly sol |
| Ali log s | -5.96 |
| Ali solubility (mg/ml) | 5.36E-04 |
| Ali solubility (mol/l) | 1.09E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.22 |
| Silicos-it solubility (mg/ml) | 2.98E-07 |
| Silicos-it solubility (mol/l) | 6.05E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.063 |
| Logd | 4.297 |
| Logp | 5.273 |
| F (20%) | 0.016 |
| F (30%) | 0.004 |
| Mdck | 1.44E-05 |
| Ppb | 0.9819 |
| Vdss | 1.648 |
| Fu | 0.0222 |
| Cyp1a2-inh | 0.339 |
| Cyp1a2-sub | 0.224 |
| Cyp2c19-inh | 0.744 |
| Cyp2c19-sub | 0.059 |
| Cl | 7.606 |
| T12 | 0.029 |
| H-ht | 0.834 |
| Dili | 0.946 |
| Roa | 0.408 |
| Fdamdd | 0.913 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.614 |
| Bcf | 1.888 |
| Igc50 | 4.733 |
| Lc50 | 5.8 |
| Lc50dm | 6.223 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.121 |
| Nr-ahr | 0.131 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.692 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.451 |
| Sr-p53 | 0.389 |
| Vol | 487.198 |
| Dense | 1.008 |
| Flex | 30 |
| Nstereo | 0.233 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.356 |
| Fsp3 | 2.5 |
| Mce-18 | 0.214 |
| Natural product-likeness | 62.588 |
| Alarm nmr | -1.551 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |