| General Information | |
|---|---|
| ZINC ID | ZINC000028706478 |
| Molecular Weight (Da) | 488 |
| SMILES | Cc1c2c(n(-c3ccc(Cl)cc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2=O |
| Molecular Formula | C26Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.277 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 8.257 |
| Activity (Ki) in nM | 8317.638 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.149 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.67 |
| Xlogp3 | 7.57 |
| Wlogp | 7.36 |
| Mlogp | 5.94 |
| Silicos-it log p | 7.12 |
| Consensus log p | 6.53 |
| Esol log s | -7.83 |
| Esol solubility (mg/ml) | 0.00000723 |
| Esol solubility (mol/l) | 1.48E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.94 |
| Ali solubility (mg/ml) | 0.00000564 |
| Ali solubility (mol/l) | 1.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.38 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 4.19E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.9 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.529 |
| Logd | 4.917 |
| Logp | 6.823 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | 5.42E-06 |
| Ppb | 0.9964 |
| Vdss | 0.966 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.156 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.324 |
| Cl | 3.679 |
| T12 | 0.019 |
| H-ht | 0.773 |
| Dili | 0.948 |
| Roa | 0.945 |
| Fdamdd | 0.858 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.213 |
| Bcf | 3.374 |
| Igc50 | 5.39 |
| Lc50 | 6.417 |
| Lc50dm | 6.198 |
| Nr-ar | 0.388 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.569 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.396 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.162 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.873 |
| Sr-p53 | 0.814 |
| Vol | 468.159 |
| Dense | 1.038 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.371 |
| Synth | 2.568 |
| Fsp3 | 0.346 |
| Mce-18 | 68.8 |
| Natural product-likeness | -0.746 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |