| General Information | |
|---|---|
| ZINC ID | ZINC000040422844 |
| Molecular Weight (Da) | 462 |
| SMILES | CCCCc1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)o1 |
| Molecular Formula | C22Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.868 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 7.58 |
| Activity (Ki) in nM | 34.6737 |
| Polar Surface Area (PSA) | 56.74 |
| 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 | 0.985 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.28 |
| Xlogp3 | 7.06 |
| Wlogp | 7.2 |
| Mlogp | 5.38 |
| Silicos-it log p | 6.88 |
| Consensus log p | 6.16 |
| Esol log s | -7.3 |
| Esol solubility (mg/ml) | 0.0000233 |
| Esol solubility (mol/l) | 5.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.07 |
| Ali solubility (mg/ml) | 0.00000394 |
| Ali solubility (mol/l) | 8.53E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.13 |
| Silicos-it solubility (mg/ml) | 3.42E-08 |
| Silicos-it solubility (mol/l) | 7.41E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.1 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.118 |
| Logd | 5.36 |
| Logp | 6.534 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.47% |
| Vdss | 3.635 |
| Fu | 2.23% |
| Cyp1a2-inh | 0.32 |
| Cyp1a2-sub | 0.503 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.115 |
| Cl | 3.768 |
| T12 | 0.026 |
| H-ht | 0.181 |
| Dili | 0.974 |
| Roa | 0.551 |
| Fdamdd | 0.262 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.722 |
| Bcf | 3.672 |
| Igc50 | 5.221 |
| Lc50 | 6.269 |
| Lc50dm | 5.711 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.105 |
| Nr-ahr | 0.206 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.904 |
| Nr-er-lbd | 0.351 |
| Nr-ppar-gamma | 0.147 |
| Sr-are | 0.96 |
| Sr-atad5 | 0.28 |
| Sr-hse | 0.173 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.899 |
| Vol | 426.888 |
| Dense | 1.078 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.304 |
| Synth | 2.458 |
| Fsp3 | 0.227 |
| Mce-18 | 23 |
| Natural product-likeness | -1.557 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |