| General Information | |
|---|---|
| ZINC ID | ZINC000043121131 |
| Molecular Weight (Da) | 568 |
| SMILES | C[C@H](Nc1cc(N2CCCCC2)nc(C(F)(F)F)n1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |
| Molecular Formula | C26Br1Cl1F3N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.627 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 8.57 |
| Activity (Ki) in nM | 194.984 |
| Polar Surface Area (PSA) | 41.05 |
| 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 | 1.10534107 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.77 |
| Xlogp3 | 8.2 |
| Wlogp | 8.31 |
| Mlogp | 6.13 |
| Silicos-it log p | 7.15 |
| Consensus log p | 6.91 |
| Esol log s | -8.38 |
| Esol solubility (mg/ml) | 0.00000237 |
| Esol solubility (mol/l) | 4.17E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.92 |
| Ali solubility (mg/ml) | 0.00000067 |
| Ali solubility (mol/l) | 1.20E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.45 |
| Silicos-it solubility (mg/ml) | 2.04E-08 |
| Silicos-it solubility (mol/l) | 3.59E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| 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 | 3 |
| Synthetic accessibility | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.934 |
| Logd | 4.801 |
| Logp | 7.292 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.84% |
| Vdss | 4.174 |
| Fu | 0.91% |
| Cyp1a2-inh | 0.247 |
| Cyp1a2-sub | 0.719 |
| Cyp2c19-inh | 0.735 |
| Cyp2c19-sub | 0.048 |
| Cl | 3.764 |
| T12 | 0.008 |
| H-ht | 0.54 |
| Dili | 0.85 |
| Roa | 0.985 |
| Fdamdd | 0.942 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.839 |
| Bcf | 2.132 |
| Igc50 | 5.206 |
| Lc50 | 6.687 |
| Lc50dm | 6.802 |
| Nr-ar | 0.368 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.347 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.527 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.727 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.172 |
| Sr-mmp | 0.712 |
| Sr-p53 | 0.572 |
| Vol | 496.983 |
| Dense | 1.139 |
| Flex | 0.28 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.344 |
| Synth | 3.846 |
| Fsp3 | 0.385 |
| Mce-18 | 81.944 |
| Natural product-likeness | -0.86 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |