| General Information | |
|---|---|
| ZINC ID | ZINC000026385749 |
| Molecular Weight (Da) | 417 |
| SMILES | Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc(Cl)c1Cl |
| Molecular Formula | C22Cl2N2O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.645 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.244 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 0.97 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.73 |
| Xlogp3 | 5.12 |
| Wlogp | 4.44 |
| Mlogp | 4.25 |
| Silicos-it log p | 5.37 |
| Consensus log p | 4.58 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.000796 |
| Esol solubility (mol/l) | 0.00000191 |
| Esol class | Moderately |
| Ali log s | -5.59 |
| Ali solubility (mg/ml) | 0.00108 |
| Ali solubility (mol/l) | 0.00000258 |
| Ali class | Moderately |
| Silicos-it logsw | -7.45 |
| Silicos-it solubility (mg/ml) | 0.000015 |
| Silicos-it solubility (mol/l) | 3.59E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.735 |
| Logd | 3.695 |
| Logp | 4.927 |
| F (20%) | 0.008 |
| F (30%) | 0.008 |
| Mdck | 2.11E-05 |
| Ppb | 0.9595 |
| Vdss | 1.45 |
| Fu | 0.0216 |
| Cyp1a2-inh | 0.731 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.807 |
| Cyp2c19-sub | 0.564 |
| Cl | 4.987 |
| T12 | 0.037 |
| H-ht | 0.468 |
| Dili | 0.66 |
| Roa | 0.799 |
| Fdamdd | 0.846 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.592 |
| Bcf | 1.929 |
| Igc50 | 4.581 |
| Lc50 | 6.113 |
| Lc50dm | 5.449 |
| Nr-ar | 0.184 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.587 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.377 |
| Nr-er-lbd | 0.353 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.582 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.083 |
| Sr-p53 | 0.251 |
| Vol | 403.747 |
| Dense | 1.031 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.611 |
| Synth | 2.357 |
| Fsp3 | 0.318 |
| Mce-18 | 50.069 |
| Natural product-likeness | -1.275 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |