| General Information | |
|---|---|
| ZINC ID | ZINC000058590541 |
| Molecular Weight (Da) | 448 |
| SMILES | COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)C(C)(C)CO)cc32)n1 |
| Molecular Formula | C26F1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.009 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.462 |
| Activity (Ki) in nM | 44.6684 |
| Polar Surface Area (PSA) | 76.38 |
| 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 | 0.739 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.3 |
| Xlogp3 | 4.2 |
| Wlogp | 5.09 |
| Mlogp | 2.5 |
| Silicos-it log p | 4.76 |
| Consensus log p | 3.97 |
| Esol log s | -5.2 |
| Esol solubility (mg/ml) | 0.0028 |
| Esol solubility (mol/l) | 0.00000626 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 0.00137 |
| Ali solubility (mol/l) | 0.00000307 |
| Ali class | Moderately |
| Silicos-it logsw | -8.46 |
| Silicos-it solubility (mg/ml) | 0.00000154 |
| Silicos-it solubility (mol/l) | 3.45E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.665 |
| Logd | 3.546 |
| Logp | 4.127 |
| F (20%) | 0.004 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 97.50% |
| Vdss | 0.709 |
| Fu | 1.74% |
| Cyp1a2-inh | 0.481 |
| Cyp1a2-sub | 0.703 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.067 |
| Cl | 6.651 |
| T12 | 0.103 |
| H-ht | 0.683 |
| Dili | 0.886 |
| Roa | 0.062 |
| Fdamdd | 0.939 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.768 |
| Bcf | 1.476 |
| Igc50 | 4.094 |
| Lc50 | 5.299 |
| Lc50dm | 6.622 |
| Nr-ar | 0.468 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.868 |
| Nr-aromatase | 0.904 |
| Nr-er | 0.326 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.103 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.17 |
| Sr-hse | 0.336 |
| Sr-mmp | 0.806 |
| Sr-p53 | 0.831 |
| Vol | 460.454 |
| Dense | 0.971 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.424 |
| Synth | 2.612 |
| Fsp3 | 0.231 |
| Mce-18 | 25 |
| Natural product-likeness | -1.317 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |