| General Information | |
|---|---|
| ZINC ID | ZINC000040410617 |
| Molecular Weight (Da) | 462 |
| SMILES | Cc1c(-c2nnc(CC(C)C)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.38 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.882 |
| Activity (Ki) in nM | 39.8107 |
| 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 | 0.954 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.31 |
| Xlogp3 | 6.77 |
| Wlogp | 7.06 |
| Mlogp | 5.24 |
| Silicos-it log p | 6.71 |
| Consensus log p | 6.02 |
| Esol log s | -7.18 |
| Esol solubility (mg/ml) | 0.0000305 |
| Esol solubility (mol/l) | 0.00000006 |
| Esol class | Poorly sol |
| Ali log s | -7.77 |
| Ali solubility (mg/ml) | 0.00000788 |
| Ali solubility (mol/l) | 1.71E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.76 |
| Silicos-it solubility (mg/ml) | 0.00000008 |
| Silicos-it solubility (mol/l) | 1.75E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.31 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.794 |
| Logd | 5.073 |
| Logp | 6.088 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.95% |
| Vdss | 2.371 |
| Fu | 2.15% |
| Cyp1a2-inh | 0.444 |
| Cyp1a2-sub | 0.479 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.097 |
| Cl | 2.443 |
| T12 | 0.048 |
| H-ht | 0.274 |
| Dili | 0.934 |
| Roa | 0.291 |
| Fdamdd | 0.682 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.755 |
| Bcf | 3.596 |
| Igc50 | 4.992 |
| Lc50 | 5.816 |
| Lc50dm | 5.645 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.16 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.858 |
| Nr-er-lbd | 0.104 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.958 |
| Sr-atad5 | 0.214 |
| Sr-hse | 0.034 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.825 |
| Vol | 426.888 |
| Dense | 1.078 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.319 |
| Synth | 2.575 |
| Fsp3 | 0.227 |
| Mce-18 | 24 |
| Natural product-likeness | -1.436 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |