| General Information | |
|---|---|
| ZINC ID | ZINC000058590651 |
| Molecular Weight (Da) | 448 |
| SMILES | COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)CC(C)(C)O)cc32)n1 |
| Molecular Formula | C26F1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.989 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.165 |
| Activity (Ki) in nM | 22.9087 |
| 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 | 0.907 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.49 |
| Xlogp3 | 3.89 |
| Wlogp | 5.23 |
| Mlogp | 2.5 |
| Silicos-it log p | 4.76 |
| Consensus log p | 3.97 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 0.00439 |
| Esol solubility (mol/l) | 0.00000981 |
| Esol class | Moderately |
| Ali log s | -5.19 |
| Ali solubility (mg/ml) | 0.00288 |
| Ali solubility (mol/l) | 0.00000643 |
| 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) | -6.27 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.779 |
| Logd | 3.682 |
| Logp | 3.895 |
| F (20%) | 0.002 |
| F (30%) | 0.468 |
| Mdck | - |
| Ppb | 97.55% |
| Vdss | 0.592 |
| Fu | 1.55% |
| Cyp1a2-inh | 0.512 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.068 |
| Cl | 9.687 |
| T12 | 0.176 |
| H-ht | 0.665 |
| Dili | 0.851 |
| Roa | 0.074 |
| Fdamdd | 0.933 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.204 |
| Bcf | 1.801 |
| Igc50 | 4.142 |
| Lc50 | 4.699 |
| Lc50dm | 6.295 |
| Nr-ar | 0.45 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.86 |
| Nr-er | 0.387 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.172 |
| Sr-are | 0.753 |
| Sr-atad5 | 0.364 |
| Sr-hse | 0.407 |
| Sr-mmp | 0.82 |
| Sr-p53 | 0.783 |
| 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 | 0.418 |
| Synth | 2.571 |
| Fsp3 | 0.231 |
| Mce-18 | 25 |
| Natural product-likeness | -1.323 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |