| General Information | |
|---|---|
| ZINC ID | ZINC000016569400 |
| Molecular Weight (Da) | 462 |
| SMILES | CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(F)cc1)C(=O)CC(C)(C)C |
| Molecular Formula | C28F1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.141 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.216 |
| Activity (Ki) in nM | 1023.29 |
| Polar Surface Area (PSA) | 45.55 |
| 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 | 0.87343901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.41 |
| Xlogp3 | 5.07 |
| Wlogp | 5.44 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.47 |
| Consensus log p | 4.67 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000844 |
| Esol solubility (mol/l) | 0.00000183 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 0.000786 |
| Ali solubility (mol/l) | 0.0000017 |
| Ali class | Moderately |
| Silicos-it logsw | -7.41 |
| Silicos-it solubility (mg/ml) | 0.0000178 |
| Silicos-it solubility (mol/l) | 3.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.724 |
| Logd | 4.089 |
| Logp | 5.64 |
| F (20%) | 0.02 |
| F (30%) | 0.776 |
| Mdck | - |
| Ppb | 91.29% |
| Vdss | 1.017 |
| Fu | 4.01% |
| Cyp1a2-inh | 0.023 |
| Cyp1a2-sub | 0.345 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.945 |
| Cl | 2.463 |
| T12 | 0.069 |
| H-ht | 0.747 |
| Dili | 0.958 |
| Roa | 0.017 |
| Fdamdd | 0.966 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.019 |
| Bcf | 2.346 |
| Igc50 | 4.128 |
| Lc50 | 5.392 |
| Lc50dm | 4.799 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.199 |
| Nr-aromatase | 0.677 |
| Nr-er | 0.432 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.08 |
| Sr-are | 0.804 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.102 |
| Vol | 488.892 |
| Dense | 0.943 |
| Flex | 0.348 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.487 |
| Synth | 3.085 |
| Fsp3 | 0.357 |
| Mce-18 | 82.421 |
| Natural product-likeness | -1.249 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |