| General Information | |
|---|---|
| ZINC ID | ZINC000013742536 |
| Molecular Weight (Da) | 364 |
| SMILES | COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)cc1 |
| Molecular Formula | C22N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.055 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.316 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.89668083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.64 |
| Xlogp3 | 2.91 |
| Wlogp | 2.83 |
| Mlogp | 1.65 |
| Silicos-it log p | 3.63 |
| Consensus log p | 2.93 |
| Esol log s | -3.95 |
| Esol solubility (mg/ml) | 0.0411 |
| Esol solubility (mol/l) | 0.000113 |
| Esol class | Soluble |
| Ali log s | -3.49 |
| Ali solubility (mg/ml) | 0.118 |
| Ali solubility (mol/l) | 0.000325 |
| Ali class | Soluble |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000367 |
| Silicos-it solubility (mol/l) | 0.00000101 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.46 |
| 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 | 1 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.993 |
| Logd | 3.279 |
| Logp | 3.454 |
| F (20%) | 0.014 |
| F (30%) | 0.342 |
| Mdck | - |
| Ppb | 94.63% |
| Vdss | 2.049 |
| Fu | 3.45% |
| Cyp1a2-inh | 0.423 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.707 |
| Cyp2c19-sub | 0.31 |
| Cl | 9.134 |
| T12 | 0.048 |
| H-ht | 0.463 |
| Dili | 0.915 |
| Roa | 0.405 |
| Fdamdd | 0.064 |
| Skinsen | 0.143 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.361 |
| Bcf | 1.259 |
| Igc50 | 3.93 |
| Lc50 | 4.863 |
| Lc50dm | 4.95 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.505 |
| Nr-aromatase | 0.098 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.001 |
| Sr-are | 0.745 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.051 |
| Sr-p53 | 0.131 |
| Vol | 382.115 |
| Dense | 0.953 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.63 |
| Synth | 2.059 |
| Fsp3 | 0.318 |
| Mce-18 | 45.517 |
| Natural product-likeness | -1.334 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |