| General Information | |
|---|---|
| ZINC ID | ZINC000036294736 |
| Molecular Weight (Da) | 555 |
| SMILES | O=C(NN1C[C@@H]2CCC[C@H]2C1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1Br |
| Molecular Formula | C23Br1Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.228 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 7.157 |
| Activity (Ki) in nM | 10.9648 |
| 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 | 1.028 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.5 |
| Xlogp3 | 7.4 |
| Wlogp | 6.26 |
| Mlogp | 5.72 |
| Silicos-it log p | 5.28 |
| Consensus log p | 5.83 |
| Esol log s | -8 |
| Esol solubility (mg/ml) | 0.00000549 |
| Esol solubility (mol/l) | 9.90E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.28 |
| Ali solubility (mg/ml) | 0.00000289 |
| Ali solubility (mol/l) | 5.21E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.71 |
| Silicos-it solubility (mg/ml) | 0.00000107 |
| Silicos-it solubility (mol/l) | 1.93E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| 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 | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.24 |
| Logd | 5.007 |
| Logp | 6.132 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.72% |
| Vdss | 0.697 |
| Fu | 1.34% |
| Cyp1a2-inh | 0.473 |
| Cyp1a2-sub | 0.749 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.634 |
| Cl | 1.232 |
| T12 | 0.049 |
| H-ht | 0.981 |
| Dili | 0.97 |
| Roa | 0.37 |
| Fdamdd | 0.945 |
| Skinsen | 0.156 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.726 |
| Bcf | 3.01 |
| Igc50 | 5.155 |
| Lc50 | 6.472 |
| Lc50dm | 6.075 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.067 |
| Nr-ahr | 0.913 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.465 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.743 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.477 |
| Sr-hse | 0.802 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.961 |
| Vol | 457.548 |
| Dense | 1.206 |
| Flex | 0.185 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.394 |
| Synth | 3.52 |
| Fsp3 | 0.304 |
| Mce-18 | 97.067 |
| Natural product-likeness | -1.02 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |