| General Information | |
|---|---|
| ZINC ID | ZINC000040936660 |
| Molecular Weight (Da) | 430 |
| SMILES | O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Br)c2)cc1C1CC1 |
| Molecular Formula | C21Br1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.482 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.97 |
| Activity (Ki) in nM | 199.526 |
| 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 | 0.83371037 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.33 |
| Xlogp3 | 4.2 |
| Wlogp | 4.56 |
| Mlogp | 3.26 |
| Silicos-it log p | 4.32 |
| Consensus log p | 3.93 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 4.10E-03 |
| Esol solubility (mol/l) | 9.53E-06 |
| Esol class | Moderately |
| Ali log s | -5.24 |
| Ali solubility (mg/ml) | 2.49E-03 |
| Ali solubility (mol/l) | 5.78E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.24 |
| Silicos-it solubility (mg/ml) | 2.46E-05 |
| Silicos-it solubility (mol/l) | 5.71E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.579 |
| Logd | 3.726 |
| Logp | 4.555 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.97E-05 |
| Ppb | 0.9686 |
| Vdss | 0.698 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.546 |
| Cyp1a2-sub | 0.292 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.072 |
| Cl | 2.686 |
| T12 | 0.124 |
| H-ht | 0.531 |
| Dili | 0.586 |
| Roa | 0.98 |
| Fdamdd | 0.935 |
| Skinsen | 0.765 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.181 |
| Bcf | 1.907 |
| Igc50 | 4.667 |
| Lc50 | 5.269 |
| Lc50dm | 6.516 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.176 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.219 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.854 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.121 |
| Vol | 388.945 |
| Dense | 1.103 |
| Flex | 23 |
| Nstereo | 0.261 |
| 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 | 0.752 |
| Fsp3 | 3 |
| Mce-18 | 0.429 |
| Natural product-likeness | 50.667 |
| Alarm nmr | -0.908 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |