| General Information | |
|---|---|
| ZINC ID | ZINC000049766934 |
| Molecular Weight (Da) | 672 |
| SMILES | O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2Cl)CC1 |
| Molecular Formula | C29Br1Cl3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 170.339 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 41 |
| LogP | 6.611 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 72.08 |
| 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 | 1.239 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.92 |
| Xlogp3 | 7.19 |
| Wlogp | 6.1 |
| Mlogp | 5.29 |
| Silicos-it log p | 5.25 |
| Consensus log p | 5.75 |
| Esol log s | -8.58 |
| Esol solubility (mg/ml) | 0.00000177 |
| Esol solubility (mol/l) | 2.64E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.53 |
| Ali solubility (mg/ml) | 0.000002 |
| Ali solubility (mol/l) | 2.98E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.55 |
| Silicos-it solubility (mg/ml) | 1.89E-08 |
| Silicos-it solubility (mol/l) | 2.81E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.6 |
| Logd | 4.662 |
| Logp | 5.911 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 3.53E-05 |
| Ppb | 0.9824 |
| Vdss | 1.65 |
| Fu | 0.0289 |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.082 |
| Cl | 5.954 |
| T12 | 0.04 |
| H-ht | 0.329 |
| Dili | 0.989 |
| Roa | 0.988 |
| Fdamdd | 0.306 |
| Skinsen | 0.507 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.061 |
| Bcf | 2.19 |
| Igc50 | 4.967 |
| Lc50 | 6.541 |
| Lc50dm | 4.491 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.054 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.233 |
| Nr-ppar-gamma | 0.057 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.409 |
| Sr-mmp | 0.644 |
| Sr-p53 | 0.748 |
| Vol | 572.575 |
| Dense | 1.168 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.197 |
| Synth | 2.782 |
| Fsp3 | 0.172 |
| Mce-18 | 73.765 |
| Natural product-likeness | -1.649 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |