| General Information | |
|---|---|
| ZINC ID | ZINC000084670450 |
| Molecular Weight (Da) | 470 |
| SMILES | O=C(N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1cnon1 |
| Molecular Formula | C22H17Cl2N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.309 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 4.681 |
| Activity (Ki) in nM | 0.0794 |
| Polar Surface Area (PSA) | 95.07 |
| 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 | 0.939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.39 |
| Xlogp3 | 4.27 |
| Wlogp | 4.55 |
| Mlogp | 2.84 |
| Silicos-it log p | 3.7 |
| Consensus log p | 3.75 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.00112 |
| Esol solubility (mol/l) | 0.00000237 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000494 |
| Ali solubility (mol/l) | 0.00000105 |
| Ali class | Moderately |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000344 |
| Silicos-it solubility (mol/l) | 7.31E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.14 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.765 |
| Logd | 4.347 |
| Logp | 4.943 |
| F (20%) | 0.001 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 98.20% |
| Vdss | 0.967 |
| Fu | 1.62% |
| Cyp1a2-inh | 0.449 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.088 |
| Cl | 1.418 |
| T12 | 0.058 |
| H-ht | 0.85 |
| Dili | 0.997 |
| Roa | 0.051 |
| Fdamdd | 0.888 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.729 |
| Bcf | 2.173 |
| Igc50 | 4.658 |
| Lc50 | 6.789 |
| Lc50dm | 5.481 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.047 |
| Nr-ahr | 0.968 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.863 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.75 |
| Sr-are | 0.922 |
| Sr-atad5 | 0.902 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.796 |
| Sr-p53 | 0.73 |
| Vol | 429.061 |
| Dense | 1.093 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.457 |
| Synth | 3.38 |
| Fsp3 | 0.182 |
| Mce-18 | 86 |
| Natural product-likeness | -1.257 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |