| General Information | |
|---|---|
| ZINC ID | ZINC000013742509 |
| Molecular Weight (Da) | 409 |
| SMILES | COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(OC)ccc23)cc1 |
| Molecular Formula | C24N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.417 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.582 |
| Activity (Ki) in nM | 1445.44 |
| Polar Surface Area (PSA) | 52.93 |
| 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 | 0.9036234 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.09 |
| Xlogp3 | 3.28 |
| Wlogp | 3.15 |
| Mlogp | 1.53 |
| Silicos-it log p | 4.22 |
| Consensus log p | 3.25 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 0.0184 |
| Esol solubility (mol/l) | 0.000045 |
| Esol class | Moderately |
| Ali log s | -4.07 |
| Ali solubility (mg/ml) | 0.0351 |
| Ali solubility (mol/l) | 0.0000858 |
| Ali class | Moderately |
| Silicos-it logsw | -6.48 |
| Silicos-it solubility (mg/ml) | 0.000137 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly 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 | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.157 |
| Logd | 3.373 |
| Logp | 3.648 |
| F (20%) | 0.065 |
| F (30%) | 0.366 |
| Mdck | - |
| Ppb | 94.39% |
| Vdss | 1.382 |
| Fu | 3.25% |
| Cyp1a2-inh | 0.494 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.532 |
| Cyp2c19-sub | 0.792 |
| Cl | 9.676 |
| T12 | 0.038 |
| H-ht | 0.531 |
| Dili | 0.911 |
| Roa | 0.426 |
| Fdamdd | 0.091 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.554 |
| Bcf | 1.759 |
| Igc50 | 4.338 |
| Lc50 | 5.788 |
| Lc50dm | 6.494 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.805 |
| Nr-aromatase | 0.103 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.083 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.613 |
| Sr-atad5 | 0.099 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.11 |
| Sr-p53 | 0.535 |
| Vol | 425.497 |
| Dense | 0.959 |
| Flex | 0.304 |
| 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 | 0.56 |
| Synth | 2.234 |
| Fsp3 | 0.375 |
| Mce-18 | 49.333 |
| Natural product-likeness | -0.888 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |