| General Information | |
|---|---|
| ZINC ID | ZINC000013766113 |
| Molecular Weight (Da) | 406 |
| SMILES | CCCCC[C@H](C)C/C=CC/C=CC/C=CC/C=CCC[C@H](C)C(=O)NCCF |
| Molecular Formula | C26F1N1O1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.598 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 29 |
| LogP | 8.045 |
| Activity (Ki) in nM | 3.3113 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 1.042 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.93 |
| Xlogp3 | 4.27 |
| Wlogp | 7.91 |
| Mlogp | 5.06 |
| Silicos-it log p | 5.37 |
| Consensus log p | 5.03 |
| Esol log s | -6.11 |
| Esol solubility (mg/ml) | 0.000432 |
| Esol solubility (mol/l) | 0.00000077 |
| Esol class | Poorly sol |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000864 |
| Ali solubility (mol/l) | 0.00000155 |
| Ali class | Moderately |
| Silicos-it logsw | -9.43 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 3.73E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.68 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.761 |
| Logd | 4.237 |
| Logp | 3.801 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.76% |
| Vdss | 2.951 |
| Fu | 1.56% |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.873 |
| Cyp2c19-inh | 0.452 |
| Cyp2c19-sub | 0.216 |
| Cl | 4.354 |
| T12 | 0.924 |
| H-ht | 0.444 |
| Dili | 0.028 |
| Roa | 0.023 |
| Fdamdd | 0.673 |
| Skinsen | 0.948 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.966 |
| Bcf | 1.423 |
| Igc50 | 5.162 |
| Lc50 | 2.923 |
| Lc50dm | 4.701 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.081 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.44 |
| Sr-are | 0.753 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.948 |
| Sr-mmp | 0.452 |
| Sr-p53 | 0.057 |
| Vol | 470.924 |
| Dense | 0.861 |
| Flex | 3.8 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.186 |
| Synth | 3.884 |
| Fsp3 | 0.654 |
| Mce-18 | 3 |
| Natural product-likeness | 0.907 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |