| General Information | |
|---|---|
| ZINC ID | ZINC000045320066 |
| Molecular Weight (Da) | 486 |
| SMILES | Cc1c(-c2cn(C3CCCCC3)cn2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.438 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 8.157 |
| Activity (Ki) in nM | 4.6774 |
| Polar Surface Area (PSA) | 35.64 |
| 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 | 1.123 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.76 |
| Xlogp3 | 7.3 |
| Wlogp | 8.18 |
| Mlogp | 5.33 |
| Silicos-it log p | 6.48 |
| Consensus log p | 6.41 |
| Esol log s | -7.7 |
| Esol solubility (mg/ml) | 0.00000978 |
| Esol solubility (mol/l) | 2.01E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.87 |
| Ali solubility (mg/ml) | 0.00000648 |
| Ali solubility (mol/l) | 1.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.48 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.29E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.08 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.251 |
| Logd | 5.443 |
| Logp | 7.245 |
| F (20%) | 0.002 |
| F (30%) | 0.049 |
| Mdck | - |
| Ppb | 98.51% |
| Vdss | 3.419 |
| Fu | 1.75% |
| Cyp1a2-inh | 0.378 |
| Cyp1a2-sub | 0.373 |
| Cyp2c19-inh | 0.836 |
| Cyp2c19-sub | 0.069 |
| Cl | 7.206 |
| T12 | 0.017 |
| H-ht | 0.186 |
| Dili | 0.974 |
| Roa | 0.611 |
| Fdamdd | 0.714 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.043 |
| Bcf | 3.984 |
| Igc50 | 5.361 |
| Lc50 | 6.975 |
| Lc50dm | 5.884 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.839 |
| Nr-aromatase | 0.974 |
| Nr-er | 0.863 |
| Nr-er-lbd | 0.534 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.667 |
| Sr-hse | 0.747 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.946 |
| Vol | 461.429 |
| Dense | 1.049 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.292 |
| Synth | 2.674 |
| Fsp3 | 0.28 |
| Mce-18 | 64.125 |
| Natural product-likeness | -1.213 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |