| General Information | |
|---|---|
| ZINC ID | ZINC000049762386 |
| Molecular Weight (Da) | 546 |
| SMILES | O=C(N[C@H]1CCCC[C@@H]1O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 |
| Molecular Formula | C25Cl3N6O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.646 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 4.919 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 97.86 |
| 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 | 0.95 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.93 |
| Xlogp3 | 5.38 |
| Wlogp | 5.17 |
| Mlogp | 3.92 |
| Silicos-it log p | 4.04 |
| Consensus log p | 4.49 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 0.000136 |
| Esol solubility (mol/l) | 0.00000024 |
| Esol class | Poorly sol |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.0000353 |
| Ali solubility (mol/l) | 6.47E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.25 |
| Silicos-it solubility (mg/ml) | 0.00000305 |
| Silicos-it solubility (mol/l) | 5.58E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.133 |
| Logd | 4.37 |
| Logp | 4.995 |
| F (20%) | 0.002 |
| F (30%) | 0.102 |
| Mdck | - |
| Ppb | 96.61% |
| Vdss | 1.923 |
| Fu | 2.64% |
| Cyp1a2-inh | 0.481 |
| Cyp1a2-sub | 0.125 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.099 |
| Cl | 7.912 |
| T12 | 0.063 |
| H-ht | 0.293 |
| Dili | 0.986 |
| Roa | 0.461 |
| Fdamdd | 0.731 |
| Skinsen | 0.417 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.67 |
| Bcf | 1.739 |
| Igc50 | 4.545 |
| Lc50 | 6.084 |
| Lc50dm | 4.055 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.992 |
| Nr-er | 0.75 |
| Nr-er-lbd | 0.371 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.408 |
| Sr-hse | 0.338 |
| Sr-mmp | 0.915 |
| Sr-p53 | 0.917 |
| Vol | 498.367 |
| Dense | 1.092 |
| Flex | 0.241 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.348 |
| Synth | 3.428 |
| Fsp3 | 0.28 |
| Mce-18 | 94.5 |
| Natural product-likeness | -1.359 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |