| General Information | |
|---|---|
| ZINC ID | ZINC000049877558 |
| Molecular Weight (Da) | 530 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2ncnn2)o1 |
| Molecular Formula | C23Cl3N8O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.25 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 6.592 |
| Activity (Ki) in nM | 676.083 |
| Polar Surface Area (PSA) | 100.34 |
| 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 | 0.901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.97 |
| Xlogp3 | 6.46 |
| Wlogp | 5.88 |
| Mlogp | 4.26 |
| Silicos-it log p | 4.74 |
| Consensus log p | 5.06 |
| Esol log s | -7.37 |
| Esol solubility (mg/ml) | 0.0000226 |
| Esol solubility (mol/l) | 4.27E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.36 |
| Ali solubility (mg/ml) | 0.0000023 |
| Ali solubility (mol/l) | 4.35E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.46 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 3.43E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.947 |
| Logd | 4.839 |
| Logp | 5.275 |
| F (20%) | 0.003 |
| F (30%) | 0.021 |
| Mdck | 2.28E-05 |
| Ppb | 0.9784 |
| Vdss | 3.623 |
| Fu | 0.0224 |
| Cyp1a2-inh | 0.201 |
| Cyp1a2-sub | 0.299 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.087 |
| Cl | 7.447 |
| T12 | 0.01 |
| H-ht | 0.173 |
| Dili | 0.993 |
| Roa | 0.585 |
| Fdamdd | 0.165 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.733 |
| Bcf | 2.438 |
| Igc50 | 4.642 |
| Lc50 | 6.568 |
| Lc50dm | 4.774 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.061 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.991 |
| Nr-er | 0.919 |
| Nr-er-lbd | 0.689 |
| Nr-ppar-gamma | 0.927 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.122 |
| Vol | 474.342 |
| Dense | 1.113 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.28 |
| Synth | 3.056 |
| Fsp3 | 0.217 |
| Mce-18 | 30 |
| Natural product-likeness | -1.475 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |