| General Information | |
|---|---|
| ZINC ID | ZINC000042887517 |
| Molecular Weight (Da) | 490 |
| SMILES | CCCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.628 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 8.459 |
| Activity (Ki) in nM | 33.8844 |
| 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 | 1.002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.66 |
| Xlogp3 | 8.01 |
| Wlogp | 7.8 |
| Mlogp | 5.78 |
| Silicos-it log p | 7.34 |
| Consensus log p | 6.72 |
| Esol log s | -8.04 |
| Esol solubility (mg/ml) | 0.00000451 |
| Esol solubility (mol/l) | 9.21E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.05 |
| Ali solubility (mg/ml) | 0.00000043 |
| Ali solubility (mol/l) | 8.82E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.52 |
| Silicos-it solubility (mg/ml) | 1.49E-08 |
| Silicos-it solubility (mol/l) | 3.03E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.6 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.241 |
| Logd | 5.563 |
| Logp | 7.04 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.12% |
| Vdss | 4.996 |
| Fu | 2.23% |
| Cyp1a2-inh | 0.212 |
| Cyp1a2-sub | 0.712 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.096 |
| Cl | 3.333 |
| T12 | 0.015 |
| H-ht | 0.135 |
| Dili | 0.977 |
| Roa | 0.304 |
| Fdamdd | 0.276 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.517 |
| Bcf | 3.225 |
| Igc50 | 5.229 |
| Lc50 | 6.56 |
| Lc50dm | 5.48 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.057 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.902 |
| Nr-er-lbd | 0.592 |
| Nr-ppar-gamma | 0.738 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.35 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.856 |
| Vol | 461.48 |
| Dense | 1.058 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.287 |
| Synth | 2.672 |
| Fsp3 | 0.292 |
| Mce-18 | 26 |
| Natural product-likeness | -1.171 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |