| General Information | |
|---|---|
| ZINC ID | ZINC000049877494 |
| Molecular Weight (Da) | 527 |
| SMILES | CC1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)o2)CC1 |
| Molecular Formula | C24Cl3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.673 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.554 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 87.45 |
| 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 | 0.934 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.92 |
| Xlogp3 | 5.76 |
| Wlogp | 6.18 |
| Mlogp | 4.83 |
| Silicos-it log p | 5.37 |
| Consensus log p | 5.21 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000648 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 0.0000227 |
| Ali solubility (mol/l) | 4.32E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.84 |
| Silicos-it solubility (mg/ml) | 7.69E-08 |
| Silicos-it solubility (mol/l) | 1.46E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | -5.457 |
| Logd | 4.688 |
| Logp | 5.016 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.70E-05 |
| Ppb | 0.958 |
| Vdss | 3.088 |
| Fu | 0.0209 |
| Cyp1a2-inh | 0.364 |
| Cyp1a2-sub | 0.16 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.076 |
| T12 | 0.041 |
| H-ht | 0.427 |
| Dili | 0.992 |
| Roa | 0.462 |
| Fdamdd | 0.341 |
| Skinsen | 0.077 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.94 |
| Bcf | 2.083 |
| Igc50 | 4.555 |
| Lc50 | 5.941 |
| Lc50dm | 4.291 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.071 |
| Nr-ahr | 0.8 |
| Nr-aromatase | 0.996 |
| Nr-er | 0.834 |
| Nr-er-lbd | 0.666 |
| Nr-ppar-gamma | 0.845 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.122 |
| Sr-hse | 0.208 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.902 |
| Vol | 472.085 |
| Dense | 1.112 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.26 |
| Synth | 3.003 |
| Fsp3 | 0.208 |
| Mce-18 | 72.828 |
| Natural product-likeness | -1.225 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |