| General Information | |
|---|---|
| ZINC ID | ZINC000084707010 |
| Molecular Weight (Da) | 486 |
| SMILES | O=C(N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCOCC1 |
| Molecular Formula | C25H25Cl2N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.238 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 5.141 |
| Activity (Ki) in nM | 0.0708 |
| Polar Surface Area (PSA) | 65.38 |
| 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 | 1.032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.14 |
| Xlogp3 | 4.76 |
| Wlogp | 5.28 |
| Mlogp | 3.59 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.54 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000604 |
| Esol solubility (mol/l) | 0.00000124 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 0.000666 |
| Ali solubility (mol/l) | 0.00000137 |
| Ali class | Moderately |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 0.00000454 |
| Silicos-it solubility (mol/l) | 9.33E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.849 |
| Logd | 4.181 |
| Logp | 4.983 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 96.12% |
| Vdss | 1.273 |
| Fu | 1.87% |
| Cyp1a2-inh | 0.269 |
| Cyp1a2-sub | 0.254 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.355 |
| Cl | 2.191 |
| T12 | 0.053 |
| H-ht | 0.427 |
| Dili | 0.946 |
| Roa | 0.946 |
| Fdamdd | 0.322 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.051 |
| Bcf | 2.136 |
| Igc50 | 4.602 |
| Lc50 | 5.853 |
| Lc50dm | 5.722 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.797 |
| Nr-aromatase | 0.924 |
| Nr-er | 0.607 |
| Nr-er-lbd | 0.17 |
| Nr-ppar-gamma | 0.443 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.574 |
| Sr-hse | 0.503 |
| Sr-mmp | 0.759 |
| Sr-p53 | 0.892 |
| Vol | 464.229 |
| Dense | 1.045 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.521 |
| Synth | 3.109 |
| Fsp3 | 0.36 |
| Mce-18 | 91.765 |
| Natural product-likeness | -1.12 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |