| General Information | |
|---|---|
| ZINC ID | ZINC000045259127 |
| Molecular Weight (Da) | 392 |
| SMILES | CN(C)C(=O)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1 |
| Molecular Formula | C20Cl2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.505 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 5.018 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 36.44 |
| 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 | 1.04351973 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.41 |
| Xlogp3 | 4.85 |
| Wlogp | 4.76 |
| Mlogp | 3.98 |
| Silicos-it log p | 4.57 |
| Consensus log p | 4.31 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 1.54E-03 |
| Esol solubility (mol/l) | 3.93E-06 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 1.76E-03 |
| Ali solubility (mol/l) | 4.47E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.76 |
| Silicos-it solubility (mg/ml) | 6.74E-05 |
| Silicos-it solubility (mol/l) | 1.72E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.608 |
| Logd | 3.789 |
| Logp | 5.732 |
| F (20%) | 0.006 |
| F (30%) | 0.361 |
| Mdck | 1.20E-05 |
| Ppb | 0.9643 |
| Vdss | 1.595 |
| Fu | 0.0515 |
| Cyp1a2-inh | 0.877 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.5 |
| Cl | 5.002 |
| T12 | 0.036 |
| H-ht | 0.715 |
| Dili | 0.92 |
| Roa | 0.474 |
| Fdamdd | 0.202 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.551 |
| Bcf | 2.823 |
| Igc50 | 4.855 |
| Lc50 | 5.9 |
| Lc50dm | 5.324 |
| Nr-ar | 0.247 |
| Nr-ar-lbd | 0.043 |
| Nr-ahr | 0.295 |
| Nr-aromatase | 0.853 |
| Nr-er | 0.409 |
| Nr-er-lbd | 0.629 |
| Nr-ppar-gamma | 0.881 |
| Sr-are | 0.799 |
| Sr-atad5 | 0.153 |
| Sr-hse | 0.393 |
| Sr-mmp | 0.749 |
| Sr-p53 | 0.746 |
| Vol | 382.554 |
| Dense | 1.022 |
| Flex | 20 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.726 |
| Fsp3 | 2.284 |
| Mce-18 | 0.4 |
| Natural product-likeness | 43.714 |
| Alarm nmr | -1.476 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |