| General Information | |
|---|---|
| ZINC ID | ZINC000028702532 |
| Molecular Weight (Da) | 486 |
| SMILES | CCCCc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C26Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.081 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 6.961 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.041 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.53 |
| Xlogp3 | 6.58 |
| Wlogp | 6.22 |
| Mlogp | 4.47 |
| Silicos-it log p | 5.84 |
| Consensus log p | 5.53 |
| Esol log s | -6.85 |
| Esol solubility (mg/ml) | 0.000068 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.79 |
| Ali solubility (mg/ml) | 0.0000079 |
| Ali solubility (mol/l) | 1.62E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.75 |
| Silicos-it solubility (mg/ml) | 0.00000087 |
| Silicos-it solubility (mol/l) | 1.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| 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 | 3 |
| Synthetic accessibility | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.47 |
| Logd | 4.805 |
| Logp | 6.298 |
| F (20%) | 0.009 |
| F (30%) | 0.976 |
| Mdck | - |
| Ppb | 97.84% |
| Vdss | 0.846 |
| Fu | 1.13% |
| Cyp1a2-inh | 0.674 |
| Cyp1a2-sub | 0.224 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.076 |
| Cl | 2.256 |
| T12 | 0.042 |
| H-ht | 0.515 |
| Dili | 0.644 |
| Roa | 0.578 |
| Fdamdd | 0.941 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.384 |
| Bcf | 1.847 |
| Igc50 | 5.091 |
| Lc50 | 5.882 |
| Lc50dm | 5.683 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.073 |
| Nr-ahr | 0.203 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.736 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.449 |
| Sr-hse | 0.249 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.895 |
| Vol | 481.291 |
| Dense | 1.008 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.417 |
| Synth | 3.196 |
| Fsp3 | 0.385 |
| Mce-18 | 76.667 |
| Natural product-likeness | -0.923 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |