| General Information | |
|---|---|
| ZINC ID | ZINC000045299491 |
| Molecular Weight (Da) | 309 |
| SMILES | Clc1cccc(-c2ccc(N3CCOCC3)nc2)c1Cl |
| Molecular Formula | C15Cl2N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.464 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.918 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 25.36 |
| 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 | 0.99819219 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.92 |
| Xlogp3 | 3.82 |
| Wlogp | 3.51 |
| Mlogp | 3.1 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.5 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 1.03E-02 |
| Esol solubility (mol/l) | 3.35E-05 |
| Esol class | Moderately |
| Ali log s | -4.05 |
| Ali solubility (mg/ml) | 2.77E-02 |
| Ali solubility (mol/l) | 8.96E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.94 |
| Silicos-it solubility (mg/ml) | 3.52E-04 |
| Silicos-it solubility (mol/l) | 1.14E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 1 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.48 |
| Logd | 3.608 |
| Logp | 4.572 |
| F (20%) | 0.016 |
| F (30%) | 0.158 |
| Mdck | 2.38E-05 |
| Ppb | 0.9668 |
| Vdss | 1.847 |
| Fu | 0.0227 |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.378 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.067 |
| Cl | 7.738 |
| T12 | 0.098 |
| H-ht | 0.231 |
| Dili | 0.921 |
| Roa | 0.643 |
| Fdamdd | 0.167 |
| Skinsen | 0.623 |
| Ec | 0.004 |
| Ei | 0.217 |
| Respiratory | 0.075 |
| Bcf | 2.586 |
| Igc50 | 4.389 |
| Lc50 | 5.235 |
| Lc50dm | 5.42 |
| Nr-ar | 0.118 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.627 |
| Nr-aromatase | 0.838 |
| Nr-er | 0.479 |
| Nr-er-lbd | 0.744 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.57 |
| Sr-hse | 0.136 |
| Sr-mmp | 0.218 |
| Sr-p53 | 0.561 |
| Vol | 287.714 |
| Dense | 1.071 |
| Flex | 18 |
| Nstereo | 0.111 |
| 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 | 0.841 |
| Fsp3 | 2.024 |
| Mce-18 | 0.267 |
| Natural product-likeness | 36.316 |
| Alarm nmr | -1.973 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |