| General Information | |
|---|---|
| ZINC ID | ZINC000040919262 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)cc(Cl)c2)cc1C1CC1 |
| Molecular Formula | C21Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.469 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.55 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.75722557 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.62 |
| Xlogp3 | 4.77 |
| Wlogp | 5.1 |
| Mlogp | 3.64 |
| Silicos-it log p | 4.92 |
| Consensus log p | 4.41 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 2.08E-03 |
| Esol solubility (mol/l) | 4.94E-06 |
| Esol class | Moderately |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 6.23E-04 |
| Ali solubility (mol/l) | 1.48E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.63 |
| Silicos-it solubility (mg/ml) | 9.81E-06 |
| Silicos-it solubility (mol/l) | 2.33E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.123 |
| Logd | 4.075 |
| Logp | 5.201 |
| F (20%) | 0.002 |
| F (30%) | 0.165 |
| Mdck | 2.44E-05 |
| Ppb | 0.9949 |
| Vdss | 1.389 |
| Fu | 0.0191 |
| Cyp1a2-inh | 0.385 |
| Cyp1a2-sub | 0.472 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.543 |
| T12 | 0.109 |
| H-ht | 0.562 |
| Dili | 0.853 |
| Roa | 0.942 |
| Fdamdd | 0.925 |
| Skinsen | 0.786 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.153 |
| Bcf | 2.376 |
| Igc50 | 4.833 |
| Lc50 | 5.421 |
| Lc50dm | 6.311 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.566 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.854 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.508 |
| Vol | 400.084 |
| Dense | 1.048 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.743 |
| Fsp3 | 3.071 |
| Mce-18 | 0.429 |
| Natural product-likeness | 53.2 |
| Alarm nmr | -0.868 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |