| General Information | |
|---|---|
| ZINC ID | ZINC000013472876 |
| Molecular Weight (Da) | 522 |
| SMILES | Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C23Br1Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.376 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.222 |
| Activity (Ki) in nM | 7.7625 |
| 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 | 1.009 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.54 |
| Xlogp3 | 6.91 |
| Wlogp | 6.06 |
| Mlogp | 5.39 |
| Silicos-it log p | 5.33 |
| Consensus log p | 5.65 |
| Esol log s | -7.51 |
| Esol solubility (mg/ml) | 0.0000162 |
| Esol solubility (mol/l) | 3.11E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.78 |
| Ali solubility (mg/ml) | 0.00000877 |
| Ali solubility (mol/l) | 1.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.71 |
| Silicos-it solubility (mg/ml) | 0.00000101 |
| Silicos-it solubility (mol/l) | 1.93E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.517 |
| Logd | 4.924 |
| Logp | 6.066 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.64% |
| Vdss | 1.115 |
| Fu | 1.72% |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.76 |
| Cl | 3.975 |
| T12 | 0.019 |
| H-ht | 0.46 |
| Dili | 0.958 |
| Roa | 0.771 |
| Fdamdd | 0.514 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.694 |
| Bcf | 2.856 |
| Igc50 | 5.188 |
| Lc50 | 6.447 |
| Lc50dm | 6.298 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.914 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.765 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.498 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.242 |
| Sr-hse | 0.725 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.95 |
| Vol | 450.893 |
| Dense | 1.153 |
| 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 | 1 |
| Qed | 0.43 |
| Synth | 2.492 |
| Fsp3 | 0.304 |
| Mce-18 | 55.2 |
| Natural product-likeness | -1.406 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |