| General Information | |
|---|---|
| ZINC ID | ZINC000040876586 |
| Molecular Weight (Da) | 506 |
| SMILES | CC(C)(C)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.581 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 7.596 |
| Activity (Ki) in nM | 6.166 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.07 |
| Xlogp3 | 7.8 |
| Wlogp | 6.55 |
| Mlogp | 5.69 |
| Silicos-it log p | 5.92 |
| Consensus log p | 6.01 |
| Esol log s | -7.88 |
| Esol solubility (mg/ml) | 0.00000674 |
| Esol solubility (mol/l) | 1.33E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.7 |
| Ali solubility (mg/ml) | 0.00000101 |
| Ali solubility (mol/l) | 0 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.04 |
| Silicos-it solubility (mg/ml) | 0.00000045 |
| Silicos-it solubility (mol/l) | 9.08E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.85 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.817 |
| Logd | 5.35 |
| Logp | 6.606 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.20% |
| Vdss | 1.644 |
| Fu | 1.32% |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.91 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.757 |
| Cl | 5.151 |
| T12 | 0.015 |
| H-ht | 0.566 |
| Dili | 0.964 |
| Roa | 0.582 |
| Fdamdd | 0.634 |
| Skinsen | 0.058 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.843 |
| Bcf | 3.018 |
| Igc50 | 5.185 |
| Lc50 | 6.926 |
| Lc50dm | 6.087 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.666 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.727 |
| Nr-er-lbd | 0.116 |
| Nr-ppar-gamma | 0.881 |
| Sr-are | 0.885 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.796 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.935 |
| Vol | 481.413 |
| Dense | 1.047 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.418 |
| Synth | 2.693 |
| Fsp3 | 0.36 |
| Mce-18 | 59.647 |
| Natural product-likeness | -1.226 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |