| General Information | |
|---|---|
| ZINC ID | ZINC000035090711 |
| Molecular Weight (Da) | 456 |
| SMILES | COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 |
| Molecular Formula | C21F5N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.136 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 3.449 |
| Activity (Ki) in nM | 1.5136 |
| Polar Surface Area (PSA) | 84.5 |
| 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 | 0.878 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.74 |
| Xlogp3 | 3.52 |
| Wlogp | 5.13 |
| Mlogp | 3.05 |
| Silicos-it log p | 5.04 |
| Consensus log p | 3.9 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0143 |
| Esol solubility (mol/l) | 0.0000313 |
| Esol class | Moderately |
| Ali log s | -4.98 |
| Ali solubility (mg/ml) | 0.0048 |
| Ali solubility (mol/l) | 0.0000105 |
| Ali class | Moderately |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 0.0000135 |
| Silicos-it solubility (mol/l) | 2.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.418 |
| Logd | 3.215 |
| Logp | 3.13 |
| F (20%) | 0.005 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 95.11% |
| Vdss | 2.08 |
| Fu | 3.33% |
| Cyp1a2-inh | 0.552 |
| Cyp1a2-sub | 0.727 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.27 |
| Cl | 2.926 |
| T12 | 0.041 |
| H-ht | 0.877 |
| Dili | 0.828 |
| Roa | 0.931 |
| Fdamdd | 0.702 |
| Skinsen | 0.215 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.628 |
| Bcf | 0.675 |
| Igc50 | 2.087 |
| Lc50 | 3.572 |
| Lc50dm | 6.51 |
| Nr-ar | 0.082 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.406 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.367 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.548 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.295 |
| Sr-p53 | 0.473 |
| Vol | 409.867 |
| Dense | 1.113 |
| Flex | 0.556 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.517 |
| Synth | 2.636 |
| Fsp3 | 0.286 |
| Mce-18 | 53.333 |
| Natural product-likeness | -1.059 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |