| General Information | |
|---|---|
| ZINC ID | ZINC000013611897 |
| Molecular Weight (Da) | 438 |
| SMILES | Cc1c(C(=O)OC(C)(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl3N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.639 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 6.733 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 44.12 |
| 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 | 0.928 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.46 |
| Xlogp3 | 6.79 |
| Wlogp | 6.76 |
| Mlogp | 5.16 |
| Silicos-it log p | 6.2 |
| Consensus log p | 5.87 |
| Esol log s | -6.95 |
| Esol solubility (mg/ml) | 0.000049 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -7.52 |
| Ali solubility (mg/ml) | 0.0000131 |
| Ali solubility (mol/l) | 2.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 0.0000015 |
| Silicos-it solubility (mol/l) | 3.42E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.15 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.867 |
| Logd | 4.057 |
| Logp | 5.946 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 100.49% |
| Vdss | 0.233 |
| Fu | 1.12% |
| Cyp1a2-inh | 0.578 |
| Cyp1a2-sub | 0.69 |
| Cyp2c19-inh | 0.66 |
| Cyp2c19-sub | 0.091 |
| Cl | 3.799 |
| T12 | 0.082 |
| H-ht | 0.573 |
| Dili | 0.939 |
| Roa | 0.172 |
| Fdamdd | 0.933 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.268 |
| Bcf | 3.291 |
| Igc50 | 5.009 |
| Lc50 | 5.829 |
| Lc50dm | 5.774 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.78 |
| Nr-aromatase | 0.832 |
| Nr-er | 0.839 |
| Nr-er-lbd | 0.853 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.838 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.862 |
| Sr-p53 | 0.716 |
| Vol | 407.582 |
| Dense | 1.07 |
| Flex | 0.278 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.425 |
| Synth | 2.349 |
| Fsp3 | 0.238 |
| Mce-18 | 22 |
| Natural product-likeness | -1.116 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |