| General Information | |
|---|---|
| ZINC ID | ZINC000049877363 |
| Molecular Weight (Da) | 554 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccc2)o1 |
| Molecular Formula | C28Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 148.46 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 8.628 |
| Activity (Ki) in nM | 28.8403 |
| Polar Surface Area (PSA) | 65.97 |
| 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 | 1.127 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.18 |
| Ilogp | 4.63 |
| Xlogp3 | 8.14 |
| Wlogp | 8.27 |
| Mlogp | 5.81 |
| Silicos-it log p | 7.52 |
| Consensus log p | 6.87 |
| Esol log s | -8.5 |
| Esol solubility (mg/ml) | 0.00000175 |
| Esol solubility (mol/l) | 3.16E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.38 |
| Ali solubility (mg/ml) | 0.00000022 |
| Ali solubility (mol/l) | 4.14E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.91 |
| Silicos-it solubility (mg/ml) | 6.85E-10 |
| Silicos-it solubility (mol/l) | 1.24E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.9 |
| 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 | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.018 |
| Logd | 5.349 |
| Logp | 6.853 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.38% |
| Vdss | 3.85 |
| Fu | 2.25% |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.423 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.161 |
| T12 | 0.012 |
| H-ht | 0.277 |
| Dili | 0.985 |
| Roa | 0.563 |
| Fdamdd | 0.248 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.522 |
| Bcf | 3.215 |
| Igc50 | 5.354 |
| Lc50 | 7.36 |
| Lc50dm | 5.78 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.453 |
| Nr-ahr | 0.204 |
| Nr-aromatase | 0.968 |
| Nr-er | 0.924 |
| Nr-er-lbd | 0.602 |
| Nr-ppar-gamma | 0.633 |
| Sr-are | 0.947 |
| Sr-atad5 | 0.08 |
| Sr-hse | 0.391 |
| Sr-mmp | 0.972 |
| Sr-p53 | 0.966 |
| Vol | 522.988 |
| Dense | 1.056 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.211 |
| Synth | 2.658 |
| Fsp3 | 0.179 |
| Mce-18 | 30 |
| Natural product-likeness | -1.307 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |