| General Information | |
|---|---|
| ZINC ID | ZINC000080273776 |
| Molecular Weight (Da) | 368 |
| SMILES | CCCCCOc1c(OC)ccc2c1CN(CCc1ccc(N)cc1)C2=O |
| Molecular Formula | C22N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.455 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 27 |
| LogP | 3.908 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 64.79 |
| 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 | 0.8869338 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.78 |
| Xlogp3 | 3.96 |
| Wlogp | 3.52 |
| Mlogp | 2.75 |
| Silicos-it log p | 4.47 |
| Consensus log p | 3.7 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 1.63E-02 |
| Esol solubility (mol/l) | 4.42E-05 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 3.51E-03 |
| Ali solubility (mol/l) | 9.53E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 4.01E-05 |
| Silicos-it solubility (mol/l) | 1.09E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.65 |
| Logd | 3.29 |
| Logp | 3.94 |
| F (20%) | 0.148 |
| F (30%) | 0.017 |
| Mdck | 2.07E-05 |
| Ppb | 0.9485 |
| Vdss | 0.979 |
| Fu | 0.0417 |
| Cyp1a2-inh | 0.772 |
| Cyp1a2-sub | 0.907 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.675 |
| Cl | 4.997 |
| T12 | 0.181 |
| H-ht | 0.28 |
| Dili | 0.201 |
| Roa | 0.626 |
| Fdamdd | 0.168 |
| Skinsen | 0.48 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.676 |
| Bcf | 1.048 |
| Igc50 | 3.755 |
| Lc50 | 4.397 |
| Lc50dm | 6 |
| Nr-ar | 0.533 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.737 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.15 |
| Sr-are | 0.474 |
| Sr-atad5 | 0.147 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.376 |
| Sr-p53 | 0.274 |
| Vol | 393.308 |
| Dense | 0.936 |
| Flex | 17 |
| Nstereo | 0.529 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.536 |
| Fsp3 | 2.294 |
| Mce-18 | 0.409 |
| Natural product-likeness | 35.097 |
| Alarm nmr | 0.166 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |