| General Information | |
|---|---|
| ZINC ID | ZINC000103247922 |
| Molecular Weight (Da) | 396 |
| SMILES | COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1 |
| Molecular Formula | C23N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.071 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 3.627 |
| Activity (Ki) in nM | 66.0693 |
| Polar Surface Area (PSA) | 80.68 |
| 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 | 0.885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.64 |
| Xlogp3 | 3.43 |
| Wlogp | 3.52 |
| Mlogp | 2.29 |
| Silicos-it log p | 3.77 |
| Consensus log p | 3.33 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 0.023 |
| Esol solubility (mol/l) | 0.0000579 |
| Esol class | Moderately |
| Ali log s | -4.8 |
| Ali solubility (mg/ml) | 0.00621 |
| Ali solubility (mol/l) | 0.0000157 |
| Ali class | Moderately |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 0.000424 |
| Silicos-it solubility (mol/l) | 0.00000107 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| 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 | 2 |
| Synthetic accessibility | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.229 |
| Logd | 3.655 |
| Logp | 4.766 |
| F (20%) | 0.003 |
| F (30%) | 0.088 |
| Mdck | - |
| Ppb | 95.05% |
| Vdss | 1.044 |
| Fu | 2.09% |
| Cyp1a2-inh | 0.44 |
| Cyp1a2-sub | 0.629 |
| Cyp2c19-inh | 0.585 |
| Cyp2c19-sub | 0.143 |
| Cl | 3.493 |
| T12 | 0.1 |
| H-ht | 0.562 |
| Dili | 0.826 |
| Roa | 0.688 |
| Fdamdd | 0.766 |
| Skinsen | 0.305 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.606 |
| Bcf | 1.531 |
| Igc50 | 4.793 |
| Lc50 | 5.54 |
| Lc50dm | 6.069 |
| Nr-ar | 0.537 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.408 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.257 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.247 |
| Sr-are | 0.388 |
| Sr-atad5 | 0.134 |
| Sr-hse | 0.501 |
| Sr-mmp | 0.493 |
| Sr-p53 | 0.735 |
| Vol | 410.837 |
| Dense | 0.964 |
| Flex | 0.364 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.748 |
| Synth | 3.019 |
| Fsp3 | 0.478 |
| Mce-18 | 74.118 |
| Natural product-likeness | -0.629 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |