| General Information | |
|---|---|
| ZINC ID | ZINC000049757403 |
| Molecular Weight (Da) | 643 |
| SMILES | O=C(NC1(c2ccc(Cl)cc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1 |
| Molecular Formula | C28Br1Cl3N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 160.606 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 39 |
| LogP | 6.705 |
| Activity (Ki) in nM | 2.8184 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 1.179 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.66 |
| Xlogp3 | 7.25 |
| Wlogp | 7.15 |
| Mlogp | 5.63 |
| Silicos-it log p | 6.43 |
| Consensus log p | 6.02 |
| Esol log s | -8.4 |
| Esol solubility (mg/ml) | 0.00000258 |
| Esol solubility (mol/l) | 4.02E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.7 |
| Ali solubility (mg/ml) | 0.00000127 |
| Ali solubility (mol/l) | 1.97E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.68 |
| Silicos-it solubility (mg/ml) | 1.34E-09 |
| Silicos-it solubility (mol/l) | 2.08E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.07 |
| 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 | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.592 |
| Logd | 5.248 |
| Logp | 6.392 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.85% |
| Vdss | 3.166 |
| Fu | 2.54% |
| Cyp1a2-inh | 0.269 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.161 |
| T12 | 0.022 |
| H-ht | 0.222 |
| Dili | 0.989 |
| Roa | 0.899 |
| Fdamdd | 0.918 |
| Skinsen | 0.351 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.162 |
| Bcf | 2.212 |
| Igc50 | 5.024 |
| Lc50 | 6.861 |
| Lc50dm | 4.712 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.989 |
| Nr-er | 0.676 |
| Nr-er-lbd | 0.092 |
| Nr-ppar-gamma | 0.45 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.166 |
| Sr-hse | 0.687 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.942 |
| Vol | 544.282 |
| Dense | 1.176 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.202 |
| Synth | 2.884 |
| Fsp3 | 0.143 |
| Mce-18 | 74.375 |
| Natural product-likeness | -1.583 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |