| General Information | |
|---|---|
| ZINC ID | ZINC000040953528 |
| Molecular Weight (Da) | 380 |
| SMILES | Clc1cccc(Nc2ccc(CN3CCO[C@@H](c4ccccc4)C3)cn2)c1 |
| Molecular Formula | C22Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.406 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.809 |
| Activity (Ki) in nM | 199.526 |
| 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 | 0.99691224 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.59 |
| Xlogp3 | 4.35 |
| Wlogp | 4.2 |
| Mlogp | 3.37 |
| Silicos-it log p | 4.22 |
| Consensus log p | 3.95 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 3.02E-03 |
| Esol solubility (mol/l) | 7.96E-06 |
| Esol class | Moderately |
| Ali log s | -4.85 |
| Ali solubility (mg/ml) | 5.36E-03 |
| Ali solubility (mol/l) | 1.41E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 3.59E-06 |
| Silicos-it solubility (mol/l) | 9.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.33 |
| Logd | 4.115 |
| Logp | 4.632 |
| F (20%) | 0.48 |
| F (30%) | 0.629 |
| Mdck | 1.62E-05 |
| Ppb | 0.9707 |
| Vdss | 3.281 |
| Fu | 0.0281 |
| Cyp1a2-inh | 0.716 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.073 |
| Cl | 9.769 |
| T12 | 0.082 |
| H-ht | 0.892 |
| Dili | 0.928 |
| Roa | 0.873 |
| Fdamdd | 0.912 |
| Skinsen | 0.849 |
| Ec | 0.005 |
| Ei | 0.024 |
| Respiratory | 0.98 |
| Bcf | 2.381 |
| Igc50 | 4.749 |
| Lc50 | 6.261 |
| Lc50dm | 6.458 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.913 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.363 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.56 |
| Sr-mmp | 0.781 |
| Sr-p53 | 0.552 |
| Vol | 388.106 |
| Dense | 0.977 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.726 |
| Fsp3 | 3.188 |
| Mce-18 | 0.227 |
| Natural product-likeness | 62.63 |
| Alarm nmr | -1.198 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |