| General Information | |
|---|---|
| ZINC ID | ZINC000013611889 |
| Molecular Weight (Da) | 465 |
| SMILES | Cc1c(C(=O)N2CCC(O)CC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.406 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.794 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 58.36 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.02083265 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.68 |
| Xlogp3 | 5.28 |
| Wlogp | 5.02 |
| Mlogp | 4.13 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.61 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000291 |
| Esol solubility (mol/l) | 0.00000062 |
| Esol class | Poorly sol |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 0.000258 |
| Ali solubility (mol/l) | 0.00000055 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.41 |
| Silicos-it solubility (mg/ml) | 0.0000182 |
| Silicos-it solubility (mol/l) | 3.92E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.421 |
| Logd | 3.572 |
| Logp | 4.068 |
| F (20%) | 0.001 |
| F (30%) | 0.02 |
| Mdck | 9.35E-06 |
| Ppb | 0.9732 |
| Vdss | 0.421 |
| Fu | 0.0343 |
| Cyp1a2-inh | 0.513 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.785 |
| Cyp2c19-sub | 0.423 |
| Cl | 2.669 |
| T12 | 0.067 |
| H-ht | 0.648 |
| Dili | 0.719 |
| Roa | 0.897 |
| Fdamdd | 0.88 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.11 |
| Bcf | 1.784 |
| Igc50 | 4.17 |
| Lc50 | 4.625 |
| Lc50dm | 5.256 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.654 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.099 |
| Sr-mmp | 0.394 |
| Sr-p53 | 0.704 |
| Vol | 427.318 |
| Dense | 1.084 |
| Flex | 0.167 |
| 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 | 0.564 |
| Synth | 2.393 |
| Fsp3 | 0.273 |
| Mce-18 | 56.571 |
| Natural product-likeness | -1.249 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |