| General Information | |
|---|---|
| ZINC ID | ZINC000034207477 |
| Molecular Weight (Da) | 432 |
| SMILES | CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1 |
| Molecular Formula | C21Br1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.284 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.341 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.89115279 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.65 |
| Xlogp3 | 4.42 |
| Wlogp | 4.87 |
| Mlogp | 3.26 |
| Silicos-it log p | 4.48 |
| Consensus log p | 4.13 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 2.91E-03 |
| Esol solubility (mol/l) | 6.73E-06 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 1.48E-03 |
| Ali solubility (mol/l) | 3.42E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.46 |
| Silicos-it solubility (mg/ml) | 1.49E-05 |
| Silicos-it solubility (mol/l) | 3.44E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.076 |
| Logd | 4.012 |
| Logp | 4.429 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.35E-05 |
| Ppb | 0.9753 |
| Vdss | 0.811 |
| Fu | 0.0274 |
| Cyp1a2-inh | 0.789 |
| Cyp1a2-sub | 0.361 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.133 |
| Cl | 2.401 |
| T12 | 0.171 |
| H-ht | 0.616 |
| Dili | 0.637 |
| Roa | 0.934 |
| Fdamdd | 0.921 |
| Skinsen | 0.286 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.132 |
| Bcf | 1.897 |
| Igc50 | 4.662 |
| Lc50 | 5.491 |
| Lc50dm | 6.43 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.14 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.17 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.797 |
| Sr-mmp | 0.791 |
| Sr-p53 | 0.033 |
| Vol | 397.502 |
| Dense | 1.085 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.741 |
| Fsp3 | 2.983 |
| Mce-18 | 0.429 |
| Natural product-likeness | 39.667 |
| Alarm nmr | -0.968 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |