| General Information | |
|---|---|
| ZINC ID | ZINC000095601853 |
| Molecular Weight (Da) | 394 |
| SMILES | CCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C20Cl3N2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.301 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 7.844 |
| Activity (Ki) in nM | 457.088 |
| Polar Surface Area (PSA) | 17.82 |
| 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 | 1.0438292 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.44 |
| Xlogp3 | 7.71 |
| Wlogp | 7.23 |
| Mlogp | 5.81 |
| Silicos-it log p | 6.91 |
| Consensus log p | 6.42 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 2.24E-05 |
| Esol solubility (mol/l) | 5.68E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.93 |
| Ali solubility (mg/ml) | 4.67E-06 |
| Ali solubility (mol/l) | 1.19E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.22 |
| Silicos-it solubility (mg/ml) | 2.35E-07 |
| Silicos-it solubility (mol/l) | 5.96E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.23 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.554 |
| Logd | 5.252 |
| Logp | 7.419 |
| F (20%) | 0.002 |
| F (30%) | 0.018 |
| Mdck | 4.98E-06 |
| Ppb | 0.9897 |
| Vdss | 3.324 |
| Fu | 0.0168 |
| Cyp1a2-inh | 0.625 |
| Cyp1a2-sub | 0.386 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.122 |
| Cl | 5.903 |
| T12 | 0.023 |
| H-ht | 0.037 |
| Dili | 0.954 |
| Roa | 0.458 |
| Fdamdd | 0.385 |
| Skinsen | 0.383 |
| Ec | 0.003 |
| Ei | 0.635 |
| Respiratory | 0.009 |
| Bcf | 3.856 |
| Igc50 | 5.588 |
| Lc50 | 6.737 |
| Lc50dm | 6.189 |
| Nr-ar | 0.058 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.494 |
| Nr-aromatase | 0.787 |
| Nr-er | 0.865 |
| Nr-er-lbd | 0.407 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.789 |
| Sr-hse | 0.122 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.779 |
| Vol | 375.342 |
| Dense | 1.045 |
| Flex | 17 |
| Nstereo | 0.353 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.404 |
| Fsp3 | 2.125 |
| Mce-18 | 0.25 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.094 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |