| General Information | |
|---|---|
| ZINC ID | ZINC000058582401 |
| Molecular Weight (Da) | 462 |
| SMILES | COc1cc(F)ccc1-c1cccc(Cc2cn(C)c3ccc(NC(=O)CC(C)(C)O)cc23)n1 |
| Molecular Formula | C27F1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.268 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 4.348 |
| Activity (Ki) in nM | 19.0546 |
| 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 | 0.804 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.34 |
| Xlogp3 | 4.22 |
| Wlogp | 5.31 |
| Mlogp | 2.7 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.17 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.00237 |
| Esol solubility (mol/l) | 0.00000514 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 0.00135 |
| Ali solubility (mol/l) | 0.00000292 |
| Ali class | Moderately |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 0.00000067 |
| Silicos-it solubility (mol/l) | 1.46E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.12 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.165 |
| Logd | 3.664 |
| Logp | 4.413 |
| F (20%) | 0.002 |
| F (30%) | 0.346 |
| Mdck | - |
| Ppb | 97.36% |
| Vdss | 0.908 |
| Fu | 1.34% |
| Cyp1a2-inh | 0.472 |
| Cyp1a2-sub | 0.915 |
| Cyp2c19-inh | 0.903 |
| Cyp2c19-sub | 0.11 |
| Cl | 9.788 |
| T12 | 0.22 |
| H-ht | 0.636 |
| Dili | 0.85 |
| Roa | 0.114 |
| Fdamdd | 0.93 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.435 |
| Bcf | 2.033 |
| Igc50 | 4.295 |
| Lc50 | 4.97 |
| Lc50dm | 6.284 |
| Nr-ar | 0.29 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.177 |
| Nr-er | 0.537 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.802 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.194 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.873 |
| Sr-p53 | 0.683 |
| Vol | 477.75 |
| Dense | 0.965 |
| 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 | 0.403 |
| Synth | 2.644 |
| Fsp3 | 0.259 |
| Mce-18 | 26 |
| Natural product-likeness | -1.028 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |