| General Information | |
|---|---|
| ZINC ID | ZINC000036294687 |
| Molecular Weight (Da) | 464 |
| SMILES | O=C(NN1CCCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C22Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.222 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.361 |
| Activity (Ki) in nM | 77.6247 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.78 |
| Xlogp3 | 6.26 |
| Wlogp | 5.64 |
| Mlogp | 4.94 |
| Silicos-it log p | 4.78 |
| Consensus log p | 5.08 |
| Esol log s | -6.75 |
| Esol solubility (mg/ml) | 0.0000827 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 0.0000368 |
| Ali solubility (mol/l) | 7.93E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.16 |
| Silicos-it solubility (mg/ml) | 0.00000323 |
| Silicos-it solubility (mol/l) | 6.97E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.883 |
| Logd | 4.484 |
| Logp | 5.561 |
| F (20%) | 0.001 |
| F (30%) | 0.019 |
| Mdck | - |
| Ppb | 99.34% |
| Vdss | 0.67 |
| Fu | 1.29% |
| Cyp1a2-inh | 0.424 |
| Cyp1a2-sub | 0.639 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.339 |
| Cl | 3.17 |
| T12 | 0.018 |
| H-ht | 0.516 |
| Dili | 0.951 |
| Roa | 0.515 |
| Fdamdd | 0.803 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.583 |
| Bcf | 2.396 |
| Igc50 | 4.776 |
| Lc50 | 5.621 |
| Lc50dm | 5.343 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.691 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.106 |
| Sr-are | 0.922 |
| Sr-atad5 | 0.333 |
| Sr-hse | 0.288 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.894 |
| Vol | 429.525 |
| Dense | 1.076 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.514 |
| Synth | 2.486 |
| Fsp3 | 0.273 |
| Mce-18 | 53.429 |
| Natural product-likeness | -1.287 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |