| General Information | |
|---|---|
| ZINC ID | ZINC000040878462 |
| Molecular Weight (Da) | 448 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C1CCCC1 |
| Molecular Formula | C23Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.671 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.463 |
| Activity (Ki) in nM | 158.489 |
| 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 | 0.97234517 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.06 |
| Xlogp3 | 5.85 |
| Wlogp | 5.95 |
| Mlogp | 4.05 |
| Silicos-it log p | 5.39 |
| Consensus log p | 5.06 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 3.25E-04 |
| Esol solubility (mol/l) | 7.25E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 5.03E-05 |
| Ali solubility (mol/l) | 1.12E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.16 |
| Silicos-it solubility (mg/ml) | 3.08E-06 |
| Silicos-it solubility (mol/l) | 6.87E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.468 |
| Logd | 4.451 |
| Logp | 5.846 |
| F (20%) | 0.003 |
| F (30%) | 0.157 |
| Mdck | 2.17E-05 |
| Ppb | 0.9917 |
| Vdss | 1.101 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.218 |
| Cyp1a2-sub | 0.437 |
| Cyp2c19-inh | 0.94 |
| Cyp2c19-sub | 0.073 |
| Cl | 4.616 |
| T12 | 0.044 |
| H-ht | 0.736 |
| Dili | 0.878 |
| Roa | 0.973 |
| Fdamdd | 0.894 |
| Skinsen | 0.627 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.164 |
| Bcf | 2.808 |
| Igc50 | 5.103 |
| Lc50 | 5.563 |
| Lc50dm | 6.423 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.975 |
| Nr-er | 0.217 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.724 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.883 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.629 |
| Vol | 434.676 |
| Dense | 1.029 |
| Flex | 25 |
| Nstereo | 0.24 |
| 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 | 0.646 |
| Fsp3 | 2.996 |
| Mce-18 | 0.478 |
| Natural product-likeness | 54.353 |
| Alarm nmr | -0.99 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |