| General Information | |
|---|---|
| ZINC ID | ZINC000042888968 |
| Molecular Weight (Da) | 555 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccn2)o1 |
| Molecular Formula | C27Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.617 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 8.019 |
| Activity (Ki) in nM | 24.5471 |
| Polar Surface Area (PSA) | 78.86 |
| 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 | 0.991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.86 |
| Xlogp3 | 7.4 |
| Wlogp | 7.67 |
| Mlogp | 5.22 |
| Silicos-it log p | 6.95 |
| Consensus log p | 6.42 |
| Esol log s | -8.04 |
| Esol solubility (mg/ml) | 0.00000506 |
| Esol solubility (mol/l) | 9.12E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.89 |
| Ali solubility (mg/ml) | 0.00000072 |
| Ali solubility (mol/l) | 1.30E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.53 |
| Silicos-it solubility (mg/ml) | 1.62E-09 |
| Silicos-it solubility (mol/l) | 2.92E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| 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 | -6.653 |
| Logd | 4.864 |
| Logp | 6.486 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.72% |
| Vdss | 3.697 |
| Fu | 1.82% |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.461 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.122 |
| T12 | 0.012 |
| H-ht | 0.627 |
| Dili | 0.987 |
| Roa | 0.5 |
| Fdamdd | 0.21 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.798 |
| Bcf | 2.718 |
| Igc50 | 5.172 |
| Lc50 | 7.229 |
| Lc50dm | 5.32 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.258 |
| Nr-ahr | 0.345 |
| Nr-aromatase | 0.978 |
| Nr-er | 0.887 |
| Nr-er-lbd | 0.649 |
| Nr-ppar-gamma | 0.555 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.057 |
| Sr-hse | 0.412 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.961 |
| Vol | 516.689 |
| Dense | 1.07 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.213 |
| Synth | 2.826 |
| Fsp3 | 0.185 |
| Mce-18 | 30 |
| Natural product-likeness | -1.545 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |