| General Information | |
|---|---|
| ZINC ID | ZINC000045285337 |
| Molecular Weight (Da) | 365 |
| SMILES | O=C(O)c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1 |
| Molecular Formula | C18Cl2N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.89 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 5.208 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 53.43 |
| 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 | 1.07006514 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.54 |
| Xlogp3 | 4.92 |
| Wlogp | 4.75 |
| Mlogp | 2.84 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.9 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 1.54E-03 |
| Esol solubility (mol/l) | 4.21E-06 |
| Esol class | Moderately |
| Ali log s | -5.78 |
| Ali solubility (mg/ml) | 6.08E-04 |
| Ali solubility (mol/l) | 1.66E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.1 |
| Silicos-it solubility (mg/ml) | 2.89E-04 |
| Silicos-it solubility (mol/l) | 7.93E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| 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 | 0.85 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.337 |
| Logd | 2.417 |
| Logp | 5.76 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | 1.73E-05 |
| Ppb | 0.9858 |
| Vdss | 0.332 |
| Fu | 0.0125 |
| Cyp1a2-inh | 0.471 |
| Cyp1a2-sub | 0.48 |
| Cyp2c19-inh | 0.39 |
| Cyp2c19-sub | 0.064 |
| Cl | 1.939 |
| T12 | 0.094 |
| H-ht | 0.823 |
| Dili | 0.98 |
| Roa | 0.489 |
| Fdamdd | 0.29 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.044 |
| Respiratory | 0.308 |
| Bcf | 0.373 |
| Igc50 | 4.21 |
| Lc50 | 5.48 |
| Lc50dm | 3.983 |
| Nr-ar | 0.651 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.578 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.704 |
| Sr-atad5 | 0.153 |
| Sr-hse | 0.391 |
| Sr-mmp | 0.65 |
| Sr-p53 | 0.701 |
| Vol | 345.756 |
| Dense | 1.053 |
| Flex | 20 |
| Nstereo | 0.15 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.819 |
| Fsp3 | 2.172 |
| Mce-18 | 0.333 |
| Natural product-likeness | 42.5 |
| Alarm nmr | -1.08 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |