| General Information | |
|---|---|
| ZINC ID | ZINC000045299728 |
| Molecular Weight (Da) | 431 |
| SMILES | Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1 |
| Molecular Formula | C22Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.707 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.05 |
| Activity (Ki) in nM | 5.6234 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 1.092 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.02 |
| Xlogp3 | 6.21 |
| Wlogp | 5.73 |
| Mlogp | 4.51 |
| Silicos-it log p | 4.25 |
| Consensus log p | 4.94 |
| Esol log s | -6.5 |
| Esol solubility (mg/ml) | 0.000135 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.08 |
| Ali solubility (mg/ml) | 0.0000355 |
| Ali solubility (mol/l) | 8.24E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.06 |
| Silicos-it solubility (mg/ml) | 0.0000377 |
| Silicos-it solubility (mol/l) | 8.75E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.549 |
| Logd | 4.275 |
| Logp | 5.913 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.89% |
| Vdss | 1.586 |
| Fu | 1.97% |
| Cyp1a2-inh | 0.623 |
| Cyp1a2-sub | 0.354 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.226 |
| Cl | 1.844 |
| T12 | 0.058 |
| H-ht | 0.362 |
| Dili | 0.945 |
| Roa | 0.241 |
| Fdamdd | 0.881 |
| Skinsen | 0.294 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.341 |
| Bcf | 1.864 |
| Igc50 | 4.621 |
| Lc50 | 5.436 |
| Lc50dm | 4.913 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.975 |
| Nr-er | 0.777 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.856 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.453 |
| Sr-hse | 0.533 |
| Sr-mmp | 0.922 |
| Sr-p53 | 0.943 |
| Vol | 416.95 |
| Dense | 1.032 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.537 |
| Synth | 2.523 |
| Fsp3 | 0.364 |
| Mce-18 | 54.267 |
| Natural product-likeness | -1.821 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |