| General Information | |
|---|---|
| ZINC ID | ZINC000040940468 |
| Molecular Weight (Da) | 495 |
| SMILES | Cc1c(C(=O)NC(=O)OCC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.656 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 7.542 |
| Activity (Ki) in nM | 363.078 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 0.94683146 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.55 |
| Xlogp3 | 7.32 |
| Wlogp | 6.72 |
| Mlogp | 4.81 |
| Silicos-it log p | 5.78 |
| Consensus log p | 5.84 |
| Esol log s | -7.38 |
| Esol solubility (mg/ml) | 0.0000204 |
| Esol solubility (mol/l) | 4.13E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.68 |
| Ali solubility (mg/ml) | 0.00000102 |
| Ali solubility (mol/l) | 2.07E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.81 |
| Silicos-it solubility (mg/ml) | 0.00000076 |
| Silicos-it solubility (mol/l) | 1.54E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.12 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.292 |
| Logd | 4.87 |
| Logp | 6.335 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.21% |
| Vdss | 1.348 |
| Fu | 1.68% |
| Cyp1a2-inh | 0.201 |
| Cyp1a2-sub | 0.402 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.396 |
| Cl | 3.766 |
| T12 | 0.06 |
| H-ht | 0.381 |
| Dili | 0.971 |
| Roa | 0.344 |
| Fdamdd | 0.592 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.025 |
| Bcf | 2.872 |
| Igc50 | 5.213 |
| Lc50 | 6.516 |
| Lc50dm | 6.498 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.851 |
| Nr-er-lbd | 0.322 |
| Nr-ppar-gamma | 0.869 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.177 |
| Sr-hse | 0.479 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.967 |
| Vol | 459.324 |
| Dense | 1.073 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.437 |
| Synth | 2.533 |
| Fsp3 | 0.261 |
| Mce-18 | 23 |
| Natural product-likeness | -1.298 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |