| General Information | |
|---|---|
| ZINC ID | ZINC000045258809 |
| Molecular Weight (Da) | 434 |
| SMILES | O=C(c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1)N1CCOCC1 |
| Molecular Formula | C22Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.58 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.706 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 45.67 |
| 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 | 0.9715107 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.57 |
| Xlogp3 | 4.48 |
| Wlogp | 4.15 |
| Mlogp | 3.58 |
| Silicos-it log p | 4.8 |
| Consensus log p | 4.11 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 0.00174 |
| Esol solubility (mol/l) | 0.000004 |
| Esol class | Moderately |
| Ali log s | -5.16 |
| Ali solubility (mg/ml) | 0.00301 |
| Ali solubility (mol/l) | 0.00000693 |
| Ali class | Moderately |
| Silicos-it logsw | -6.8 |
| Silicos-it solubility (mg/ml) | 0.0000685 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.671 |
| Logd | 3.723 |
| Logp | 5.664 |
| F (20%) | 0.026 |
| F (30%) | 0.018 |
| Mdck | 1.71E-05 |
| Ppb | 0.9679 |
| Vdss | 1.467 |
| Fu | 0.0337 |
| Cyp1a2-inh | 0.56 |
| Cyp1a2-sub | 0.674 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.074 |
| Cl | 4.379 |
| T12 | 0.047 |
| H-ht | 0.86 |
| Dili | 0.901 |
| Roa | 0.873 |
| Fdamdd | 0.134 |
| Skinsen | 0.346 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.075 |
| Bcf | 2.236 |
| Igc50 | 4.668 |
| Lc50 | 5.447 |
| Lc50dm | 5.172 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.417 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.293 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.255 |
| Sr-are | 0.827 |
| Sr-atad5 | 0.061 |
| Sr-hse | 0.546 |
| Sr-mmp | 0.425 |
| Sr-p53 | 0.423 |
| Vol | 417.38 |
| Dense | 1.038 |
| Flex | 0.154 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.689 |
| Synth | 2.339 |
| Fsp3 | 0.455 |
| Mce-18 | 55.125 |
| Natural product-likeness | -1.541 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |