| General Information | |
|---|---|
| ZINC ID | ZINC000059049774 |
| Molecular Weight (Da) | 444 |
| SMILES | CCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 |
| Molecular Formula | C25F1N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.958 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 3.033 |
| Activity (Ki) in nM | 9.7724 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.554 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.48 |
| Xlogp3 | 3.06 |
| Wlogp | 3.68 |
| Mlogp | 2.54 |
| Silicos-it log p | 4.14 |
| Consensus log p | 3.38 |
| Esol log s | -4.13 |
| Esol solubility (mg/ml) | 0.0327 |
| Esol solubility (mol/l) | 0.0000738 |
| Esol class | Moderately |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 0.0385 |
| Ali solubility (mol/l) | 0.0000868 |
| Ali class | Moderately |
| Silicos-it logsw | -6.07 |
| Silicos-it solubility (mg/ml) | 0.000374 |
| Silicos-it solubility (mol/l) | 0.00000084 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.301 |
| Logd | 2.457 |
| Logp | 2.683 |
| F (20%) | 0.966 |
| F (30%) | 0.957 |
| Mdck | - |
| Ppb | 66.03% |
| Vdss | 1.614 |
| Fu | 10.19% |
| Cyp1a2-inh | 0.157 |
| Cyp1a2-sub | 0.605 |
| Cyp2c19-inh | 0.795 |
| Cyp2c19-sub | 0.611 |
| Cl | 7.071 |
| T12 | 0.441 |
| H-ht | 0.945 |
| Dili | 0.235 |
| Roa | 0.9 |
| Fdamdd | 0.899 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.932 |
| Bcf | 0.307 |
| Igc50 | 2.346 |
| Lc50 | 3.204 |
| Lc50dm | 4.79 |
| Nr-ar | 0.256 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.439 |
| Nr-aromatase | 0.051 |
| Nr-er | 0.381 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.187 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.043 |
| Sr-p53 | 0.016 |
| Vol | 456.34 |
| Dense | 0.971 |
| Flex | 0.391 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.715 |
| Synth | 3.328 |
| Fsp3 | 0.6 |
| Mce-18 | 79.35 |
| Natural product-likeness | -0.982 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |