| General Information | |
|---|---|
| ZINC ID | ZINC000036294657 |
| Molecular Weight (Da) | 518 |
| SMILES | CCCCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C25Cl3N6 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.887 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 34 |
| LogP | 9.467 |
| Activity (Ki) in nM | 46.7735 |
| Polar Surface Area (PSA) | 61.42 |
| 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 | 1.036 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.36 |
| Ilogp | 5.1 |
| Xlogp3 | 8.49 |
| Wlogp | 7.82 |
| Mlogp | 6.39 |
| Silicos-it log p | 6.99 |
| Consensus log p | 6.96 |
| Esol log s | -8.22 |
| Esol solubility (mg/ml) | 0.00000313 |
| Esol solubility (mol/l) | 6.05E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.65 |
| Ali solubility (mg/ml) | 0.00000011 |
| Ali solubility (mol/l) | 2.23E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.49 |
| Silicos-it solubility (mg/ml) | 1.69E-08 |
| Silicos-it solubility (mol/l) | 3.27E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.43 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.521 |
| Logd | 5.431 |
| Logp | 7.844 |
| F (20%) | 0.004 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 98.72% |
| Vdss | 3.126 |
| Fu | 1.90% |
| Cyp1a2-inh | 0.172 |
| Cyp1a2-sub | 0.35 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.344 |
| Cl | 6.071 |
| T12 | 0.008 |
| H-ht | 0.04 |
| Dili | 0.978 |
| Roa | 0.59 |
| Fdamdd | 0.469 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.225 |
| Respiratory | 0.259 |
| Bcf | 3.44 |
| Igc50 | 5.67 |
| Lc50 | 7.289 |
| Lc50dm | 5.98 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.817 |
| Nr-er-lbd | 0.707 |
| Nr-ppar-gamma | 0.417 |
| Sr-are | 0.929 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.386 |
| Vol | 491.979 |
| Dense | 1.049 |
| Flex | 0.455 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.201 |
| Synth | 2.613 |
| Fsp3 | 0.36 |
| Mce-18 | 23 |
| Natural product-likeness | -1.514 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |