| General Information | |
|---|---|
| ZINC ID | ZINC000043195551 |
| Molecular Weight (Da) | 414 |
| SMILES | Clc1ccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c(Cl)c1 |
| Molecular Formula | C22Cl2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.21 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.474 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 37.39 |
| 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 | 1.15269184 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.98 |
| Xlogp3 | 4.97 |
| Wlogp | 4.85 |
| Mlogp | 3.85 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.5 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 8.54E-04 |
| Esol solubility (mol/l) | 2.06E-06 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 1.33E-03 |
| Ali solubility (mol/l) | 3.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.61 |
| Silicos-it solubility (mg/ml) | 1.01E-06 |
| Silicos-it solubility (mol/l) | 2.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.973 |
| Logd | 4.319 |
| Logp | 5.081 |
| F (20%) | 0.027 |
| F (30%) | 0.656 |
| Mdck | 1.25E-05 |
| Ppb | 0.9798 |
| Vdss | 2.495 |
| Fu | 0.0173 |
| Cyp1a2-inh | 0.652 |
| Cyp1a2-sub | 0.936 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.129 |
| Cl | 8.583 |
| T12 | 0.038 |
| H-ht | 0.897 |
| Dili | 0.959 |
| Roa | 0.805 |
| Fdamdd | 0.909 |
| Skinsen | 0.503 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.974 |
| Bcf | 2.896 |
| Igc50 | 4.961 |
| Lc50 | 6.717 |
| Lc50dm | 6.692 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.33 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.697 |
| Sr-mmp | 0.775 |
| Sr-p53 | 0.701 |
| Vol | 403.317 |
| Dense | 1.024 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.643 |
| Fsp3 | 3.241 |
| Mce-18 | 0.227 |
| Natural product-likeness | 65.926 |
| Alarm nmr | -1.218 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |