| General Information | |
|---|---|
| ZINC ID | ZINC000049877497 |
| Molecular Weight (Da) | 589 |
| SMILES | Clc1ccc(-c2c(Cn3cncn3)c(-c3nnc(C4(c5ccccc5)CC4)o3)nn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C29Cl3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 159.768 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 40 |
| LogP | 6.586 |
| Activity (Ki) in nM | 1122.018 |
| 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 | 1.02264165 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 33 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.11 |
| Xlogp3 | 6.89 |
| Wlogp | 7.21 |
| Mlogp | 5.59 |
| Silicos-it log p | 6.35 |
| Consensus log p | 6.03 |
| Esol log s | -7.98 |
| Esol solubility (mg/ml) | 6.16E-06 |
| Esol solubility (mol/l) | 1.05E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.54 |
| Ali solubility (mg/ml) | 1.71E-06 |
| Ali solubility (mol/l) | 2.90E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.89 |
| Silicos-it solubility (mg/ml) | 7.62E-10 |
| Silicos-it solubility (mol/l) | 1.29E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.584 |
| Logd | 5.27 |
| Logp | 5.68 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.55E-05 |
| Ppb | 0.9678 |
| Vdss | 4.03 |
| Fu | 0.0249 |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.865 |
| T12 | 0.026 |
| H-ht | 0.237 |
| Dili | 0.992 |
| Roa | 0.871 |
| Fdamdd | 0.515 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.966 |
| Bcf | 2.227 |
| Igc50 | 4.893 |
| Lc50 | 6.66 |
| Lc50dm | 4.256 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.426 |
| Nr-ahr | 0.813 |
| Nr-aromatase | 0.996 |
| Nr-er | 0.919 |
| Nr-er-lbd | 0.806 |
| Nr-ppar-gamma | 0.958 |
| Sr-are | 0.953 |
| Sr-atad5 | 0.219 |
| Sr-hse | 0.131 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.946 |
| Vol | 542.099 |
| Dense | 1.083 |
| Flex | 36 |
| Nstereo | 0.194 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.195 |
| Fsp3 | 3.002 |
| Mce-18 | 0.138 |
| Natural product-likeness | 80.727 |
| Alarm nmr | -1.22 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |