| General Information | |
|---|---|
| ZINC ID | ZINC000040874624 |
| Molecular Weight (Da) | 422 |
| SMILES | CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1 |
| Molecular Formula | C21Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.271 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.922 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.78912717 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.98 |
| Xlogp3 | 4.98 |
| Wlogp | 5.41 |
| Mlogp | 3.37 |
| Silicos-it log p | 5.09 |
| Consensus log p | 4.57 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 1.49E-03 |
| Esol solubility (mol/l) | 3.54E-06 |
| Esol class | Moderately |
| Ali log s | -6.05 |
| Ali solubility (mg/ml) | 3.79E-04 |
| Ali solubility (mol/l) | 8.97E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.85 |
| Silicos-it solubility (mg/ml) | 5.91E-06 |
| Silicos-it solubility (mol/l) | 1.40E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.904 |
| Logd | 4.313 |
| Logp | 4.864 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 1.34E-05 |
| Ppb | 0.991 |
| Vdss | 0.895 |
| Fu | 0.0209 |
| Cyp1a2-inh | 0.602 |
| Cyp1a2-sub | 0.613 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.159 |
| Cl | 4.442 |
| T12 | 0.077 |
| H-ht | 0.801 |
| Dili | 0.877 |
| Roa | 0.899 |
| Fdamdd | 0.884 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.086 |
| Bcf | 2.46 |
| Igc50 | 4.806 |
| Lc50 | 5.649 |
| Lc50dm | 6.369 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.965 |
| Nr-er | 0.143 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.487 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.825 |
| Sr-mmp | 0.787 |
| Sr-p53 | 0.18 |
| Vol | 408.64 |
| Dense | 1.031 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.725 |
| Fsp3 | 2.983 |
| Mce-18 | 0.429 |
| Natural product-likeness | 42 |
| Alarm nmr | -1.104 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |