| General Information | |
|---|---|
| ZINC ID | ZINC000049872128 |
| Molecular Weight (Da) | 531 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)NC2CC2)o1 |
| Molecular Formula | C25Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.072 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 6.758 |
| Activity (Ki) in nM | 3.2359 |
| Polar Surface Area (PSA) | 85.84 |
| 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 | 1.003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.08 |
| Xlogp3 | 6.5 |
| Wlogp | 6.68 |
| Mlogp | 4.7 |
| Silicos-it log p | 6.15 |
| Consensus log p | 5.62 |
| Esol log s | -7.23 |
| Esol solubility (mg/ml) | 0.0000313 |
| Esol solubility (mol/l) | 0.00000005 |
| Esol class | Poorly sol |
| Ali log s | -8.1 |
| Ali solubility (mg/ml) | 0.00000423 |
| Ali solubility (mol/l) | 7.96E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.87 |
| Silicos-it solubility (mg/ml) | 0.00000007 |
| Silicos-it solubility (mol/l) | 1.34E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.623 |
| Logd | 4.514 |
| Logp | 5.788 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.54% |
| Vdss | 2.459 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.198 |
| Cyp1a2-sub | 0.23 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.066 |
| Cl | 3.897 |
| T12 | 0.007 |
| H-ht | 0.598 |
| Dili | 0.981 |
| Roa | 0.783 |
| Fdamdd | 0.365 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.641 |
| Bcf | 2.081 |
| Igc50 | 4.787 |
| Lc50 | 5.78 |
| Lc50dm | 5.207 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.217 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.976 |
| Nr-er | 0.805 |
| Nr-er-lbd | 0.087 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.739 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.951 |
| Vol | 487.37 |
| Dense | 1.086 |
| Flex | 0.269 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.309 |
| Synth | 2.739 |
| Fsp3 | 0.28 |
| Mce-18 | 67.812 |
| Natural product-likeness | -1.412 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |