| General Information | |
|---|---|
| ZINC ID | ZINC000043066259 |
| Molecular Weight (Da) | 503 |
| SMILES | CCCCCOc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1 |
| Molecular Formula | C25Br1Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.893 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 31 |
| LogP | 8.215 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 47.04 |
| 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 | 1.15732383 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.49 |
| Xlogp3 | 8.07 |
| Wlogp | 7.1 |
| Mlogp | 5.37 |
| Silicos-it log p | 7.16 |
| Consensus log p | 6.44 |
| Esol log s | -7.75 |
| Esol solubility (mg/ml) | 0.00000903 |
| Esol solubility (mol/l) | 0.00000001 |
| Esol class | Poorly sol |
| Ali log s | -8.91 |
| Ali solubility (mg/ml) | 0.00000061 |
| Ali solubility (mol/l) | 1.22E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.66 |
| Silicos-it solubility (mg/ml) | 0.00000001 |
| Silicos-it solubility (mol/l) | 2.19E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.64 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.686 |
| Logd | 4.855 |
| Logp | 7.185 |
| F (20%) | 0.011 |
| F (30%) | 0.607 |
| Mdck | - |
| Ppb | 99.15% |
| Vdss | 2.869 |
| Fu | 1.04% |
| Cyp1a2-inh | 0.951 |
| Cyp1a2-sub | 0.242 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.069 |
| Cl | 5.605 |
| T12 | 0.015 |
| H-ht | 0.151 |
| Dili | 0.909 |
| Roa | 0.548 |
| Fdamdd | 0.904 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.067 |
| Respiratory | 0.489 |
| Bcf | 3.372 |
| Igc50 | 5.325 |
| Lc50 | 6.757 |
| Lc50dm | 6.55 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.804 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.421 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.365 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.405 |
| Sr-mmp | 0.807 |
| Sr-p53 | 0.221 |
| Vol | 467.834 |
| Dense | 1.071 |
| Flex | 0.526 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.313 |
| Synth | 3.675 |
| Fsp3 | 0.36 |
| Mce-18 | 34 |
| Natural product-likeness | -0.694 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |