| General Information | |
|---|---|
| ZINC ID | ZINC000045338490 |
| Molecular Weight (Da) | 461 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(Cl)nc12 |
| Molecular Formula | C24Cl2N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.895 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 6.422 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 60.45 |
| 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 | 0.90196204 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.65 |
| Xlogp3 | 6.75 |
| Wlogp | 6.09 |
| Mlogp | 3.93 |
| Silicos-it log p | 6.83 |
| Consensus log p | 5.65 |
| Esol log s | -6.61 |
| Esol solubility (mg/ml) | 1.14E-04 |
| Esol solubility (mol/l) | 2.46E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.83 |
| Ali solubility (mg/ml) | 6.90E-06 |
| Ali solubility (mol/l) | 1.50E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10 |
| Silicos-it solubility (mg/ml) | 4.64E-08 |
| Silicos-it solubility (mol/l) | 1.00E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.32 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.563 |
| Logd | 4.313 |
| Logp | 5.642 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 9.84E-06 |
| Ppb | 1.0009 |
| Vdss | 0.707 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.64 |
| Cyp1a2-sub | 0.717 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.144 |
| Cl | 5.099 |
| T12 | 0.095 |
| H-ht | 0.295 |
| Dili | 0.841 |
| Roa | 0.169 |
| Fdamdd | 0.834 |
| Skinsen | 0.258 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.336 |
| Bcf | 2.586 |
| Igc50 | 5.139 |
| Lc50 | 6.672 |
| Lc50dm | 6.621 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.89 |
| Nr-aromatase | 0.79 |
| Nr-er | 0.519 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.962 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.783 |
| Sr-hse | 0.731 |
| Sr-mmp | 0.767 |
| Sr-p53 | 0.881 |
| Vol | 453.049 |
| Dense | 1.016 |
| Flex | 18 |
| Nstereo | 0.611 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.293 |
| Fsp3 | 2.282 |
| Mce-18 | 0.333 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.768 |
| Bms | 2 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |