| General Information | |
|---|---|
| ZINC ID | ZINC000071296913 |
| Molecular Weight (Da) | 489 |
| SMILES | CCOc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21 |
| Molecular Formula | C25F3N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.08 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 35 |
| LogP | 6.028 |
| Activity (Ki) in nM | 8.3176 |
| Polar Surface Area (PSA) | 96.51 |
| 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 | 0.698 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.94 |
| Xlogp3 | 4.95 |
| Wlogp | 5.87 |
| Mlogp | 1.85 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.29 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.00127 |
| Esol solubility (mol/l) | 0.0000026 |
| Esol class | Moderately |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 0.0000945 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.52 |
| Silicos-it solubility (mg/ml) | 0.0000149 |
| Silicos-it solubility (mol/l) | 3.04E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | -6.602 |
| Logd | 4.014 |
| Logp | 4.98 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.94% |
| Vdss | 1.062 |
| Fu | 0.69% |
| Cyp1a2-inh | 0.394 |
| Cyp1a2-sub | 0.52 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.079 |
| Cl | 8.03 |
| T12 | 0.095 |
| H-ht | 0.975 |
| Dili | 0.641 |
| Roa | 0.107 |
| Fdamdd | 0.963 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.514 |
| Bcf | 1.157 |
| Igc50 | 3.93 |
| Lc50 | 5.422 |
| Lc50dm | 6.018 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.88 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.224 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.214 |
| Sr-are | 0.426 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.229 |
| Sr-mmp | 0.521 |
| Sr-p53 | 0.898 |
| Vol | 475.276 |
| Dense | 1.029 |
| Flex | 0.611 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.458 |
| Synth | 2.782 |
| Fsp3 | 0.36 |
| Mce-18 | 24 |
| Natural product-likeness | -1.464 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |