| General Information | |
|---|---|
| ZINC ID | ZINC000062179151 |
| Molecular Weight (Da) | 516 |
| SMILES | C[C@H](Nc1cc(NC[C@H]2CCCO2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 |
| Molecular Formula | C25Br1Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.404 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 6.614 |
| Activity (Ki) in nM | 114.815 |
| Polar Surface Area (PSA) | 59.07 |
| 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 | 0.85597938 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.33 |
| Xlogp3 | 6.7 |
| Wlogp | 5.93 |
| Mlogp | 4.54 |
| Silicos-it log p | 5.93 |
| Consensus log p | 5.49 |
| Esol log s | -7.08 |
| Esol solubility (mg/ml) | 0.0000427 |
| Esol solubility (mol/l) | 8.29E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.74 |
| Ali solubility (mg/ml) | 0.0000093 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.97 |
| Silicos-it solubility (mg/ml) | 5.48E-08 |
| Silicos-it solubility (mol/l) | 1.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| 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 | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.312 |
| Logd | 4.267 |
| Logp | 5.904 |
| F (20%) | 0.002 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 97.95% |
| Vdss | 2.525 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.919 |
| Cyp1a2-sub | 0.633 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.083 |
| Cl | 4.513 |
| T12 | 0.033 |
| H-ht | 0.723 |
| Dili | 0.653 |
| Roa | 0.748 |
| Fdamdd | 0.953 |
| Skinsen | 0.376 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.816 |
| Bcf | 3.078 |
| Igc50 | 5.154 |
| Lc50 | 6.486 |
| Lc50dm | 6.541 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.209 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.546 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.811 |
| Sr-mmp | 0.829 |
| Sr-p53 | 0.642 |
| Vol | 470.274 |
| Dense | 1.093 |
| Flex | 0.333 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.403 |
| Synth | 4.035 |
| Fsp3 | 0.36 |
| Mce-18 | 67.941 |
| Natural product-likeness | -0.621 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |