| General Information | |
|---|---|
| ZINC ID | ZINC000016570114 |
| Molecular Weight (Da) | 466 |
| SMILES | COc1ccc([C@@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)[C@H](C)Cl)C(C)C)cc1 |
| Molecular Formula | C26Cl1N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.383 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.43 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 54.78 |
| 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 | 0.82588666 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.08 |
| Xlogp3 | 4.31 |
| Wlogp | 4.08 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.58 |
| Consensus log p | 3.78 |
| Esol log s | -5.3 |
| Esol solubility (mg/ml) | 0.00235 |
| Esol solubility (mol/l) | 0.00000504 |
| Esol class | Moderately |
| Ali log s | -5.17 |
| Ali solubility (mg/ml) | 0.00312 |
| Ali solubility (mol/l) | 0.0000067 |
| Ali class | Moderately |
| Silicos-it logsw | -6.69 |
| Silicos-it solubility (mg/ml) | 0.0000943 |
| Silicos-it solubility (mol/l) | 0.0000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.775 |
| Logd | 3.566 |
| Logp | 4.508 |
| F (20%) | 0.004 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 96.14% |
| Vdss | 0.718 |
| Fu | 1.24% |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.688 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.952 |
| Cl | 2.487 |
| T12 | 0.202 |
| H-ht | 0.745 |
| Dili | 0.958 |
| Roa | 0.008 |
| Fdamdd | 0.948 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.03 |
| Bcf | 1.912 |
| Igc50 | 3.976 |
| Lc50 | 5.225 |
| Lc50dm | 4.152 |
| Nr-ar | 0.249 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.31 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.646 |
| Nr-er-lbd | 0.317 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.795 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.801 |
| Sr-p53 | 0.725 |
| Vol | 472.234 |
| Dense | 0.985 |
| Flex | 0.348 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.492 |
| Synth | 3.308 |
| Fsp3 | 0.308 |
| Mce-18 | 76.471 |
| Natural product-likeness | -0.931 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |