| General Information | |
|---|---|
| ZINC ID | ZINC000013611891 |
| Molecular Weight (Da) | 497 |
| SMILES | Cc1c(C(=O)N2CCc3ccccc3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C26Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.604 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 7.019 |
| Activity (Ki) in nM | 691.831 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 1.22 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.27 |
| Xlogp3 | 6.94 |
| Wlogp | 6.47 |
| Mlogp | 5.55 |
| Silicos-it log p | 6.68 |
| Consensus log p | 5.98 |
| Esol log s | -7.54 |
| Esol solubility (mg/ml) | 0.0000142 |
| Esol solubility (mol/l) | 2.86E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.55 |
| Ali solubility (mg/ml) | 0.0000139 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.14 |
| Silicos-it solubility (mg/ml) | 3.63E-08 |
| Silicos-it solubility (mol/l) | 7.31E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.088 |
| Logd | 4.497 |
| Logp | 6.183 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 7.61E-06 |
| Ppb | 0.9939 |
| Vdss | 0.435 |
| Fu | 0.0161 |
| Cyp1a2-inh | 0.675 |
| Cyp1a2-sub | 0.822 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.227 |
| T12 | 0.035 |
| H-ht | 0.513 |
| Dili | 0.77 |
| Roa | 0.636 |
| Fdamdd | 0.897 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.04 |
| Bcf | 3.538 |
| Igc50 | 4.996 |
| Lc50 | 5.964 |
| Lc50dm | 5.669 |
| Nr-ar | 0.056 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.603 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.548 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.904 |
| Sr-atad5 | 0.134 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.628 |
| Sr-p53 | 0.807 |
| Vol | 471.246 |
| Dense | 1.051 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.306 |
| Synth | 2.388 |
| Fsp3 | 0.154 |
| Mce-18 | 61.6 |
| Natural product-likeness | -1.466 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |