| General Information | |
|---|---|
| ZINC ID | ZINC000028637270 |
| Molecular Weight (Da) | 534 |
| SMILES | O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Br)ccc1-2 |
| Molecular Formula | C24Br1Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.615 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 7.336 |
| Activity (Ki) in nM | 37.154 |
| 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 | 0.997 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.75 |
| Xlogp3 | 7.02 |
| Wlogp | 5.85 |
| Mlogp | 5.59 |
| Silicos-it log p | 5.45 |
| Consensus log p | 5.73 |
| Esol log s | -7.7 |
| Esol solubility (mg/ml) | 0.0000106 |
| Esol solubility (mol/l) | 1.98E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.89 |
| Ali solubility (mg/ml) | 0.0000069 |
| Ali solubility (mol/l) | 1.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 0.00000073 |
| Silicos-it solubility (mol/l) | 1.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.176 |
| Logd | 4.897 |
| Logp | 6.287 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 7.61E-06 |
| Ppb | 0.9909 |
| Vdss | 1.882 |
| Fu | 0.0148 |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.779 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.695 |
| Cl | 3.256 |
| T12 | 0.014 |
| H-ht | 0.607 |
| Dili | 0.944 |
| Roa | 0.878 |
| Fdamdd | 0.631 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.682 |
| Bcf | 2.393 |
| Igc50 | 5.205 |
| Lc50 | 6.364 |
| Lc50dm | 6.168 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.691 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.887 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.151 |
| Sr-hse | 0.777 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.962 |
| Vol | 459.633 |
| Dense | 1.158 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.434 |
| Synth | 2.654 |
| Fsp3 | 0.333 |
| Mce-18 | 67.5 |
| Natural product-likeness | -1.393 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |