| General Information | |
|---|---|
| ZINC ID | ZINC000113478286 |
| Molecular Weight (Da) | 496 |
| SMILES | Cn1c(C2(C)CC2)c/c(=NC(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1 |
| Molecular Formula | C25F3N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.738 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 4.406 |
| Activity (Ki) in nM | 0.468 |
| Polar Surface Area (PSA) | 77.98 |
| 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 | 0.68401569 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.09 |
| Xlogp3 | 4.07 |
| Wlogp | 5.06 |
| Mlogp | 2.98 |
| Silicos-it log p | 5.16 |
| Consensus log p | 4.27 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 3.80E-03 |
| Esol solubility (mol/l) | 7.67E-06 |
| Esol class | Moderately |
| Ali log s | -5.41 |
| Ali solubility (mg/ml) | 1.92E-03 |
| Ali solubility (mol/l) | 3.87E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 7.41E-04 |
| Silicos-it solubility (mol/l) | 1.50E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.1 |
| Logd | 3.407 |
| Logp | 4.16 |
| F (20%) | 0.589 |
| F (30%) | 0.025 |
| Mdck | 1.79E-05 |
| Ppb | 0.9386 |
| Vdss | 2.605 |
| Fu | 0.0487 |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.724 |
| Cyp2c19-inh | 0.131 |
| Cyp2c19-sub | 0.711 |
| Cl | 6.858 |
| T12 | 0.104 |
| H-ht | 0.897 |
| Dili | 0.783 |
| Roa | 0.921 |
| Fdamdd | 0.951 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.486 |
| Bcf | 1.184 |
| Igc50 | 3.943 |
| Lc50 | 4.78 |
| Lc50dm | 5.149 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.203 |
| Nr-aromatase | 0.84 |
| Nr-er | 0.295 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.827 |
| Sr-p53 | 0.718 |
| Vol | 477.265 |
| Dense | 1.038 |
| Flex | 21 |
| Nstereo | 0.429 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.631 |
| Fsp3 | 3.804 |
| Mce-18 | 0.6 |
| Natural product-likeness | 100.5 |
| Alarm nmr | -0.657 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |