| General Information | |
|---|---|
| ZINC ID | ZINC000101673114 |
| Molecular Weight (Da) | 421 |
| SMILES | O=C1/C(=C/c2cn(Cc3ccccc3Br)c3ccccc23)N2CCC1CC2 |
| Molecular Formula | C23Br1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.142 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.569 |
| Activity (Ki) in nM | 331.131 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.2891618 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.48 |
| Xlogp3 | 5.05 |
| Wlogp | 4.6 |
| Mlogp | 3.79 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.35 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 0.000599 |
| Esol solubility (mol/l) | 0.00000142 |
| Esol class | Moderately |
| Ali log s | -5.32 |
| Ali solubility (mg/ml) | 0.00201 |
| Ali solubility (mol/l) | 0.00000477 |
| Ali class | Moderately |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 0.0000336 |
| Silicos-it solubility (mol/l) | 7.98E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.779 |
| Logd | 4.219 |
| Logp | 5.218 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | 2.11E-05 |
| Ppb | 0.9816 |
| Vdss | 1.17 |
| Fu | 0.0104 |
| Cyp1a2-inh | 0.692 |
| Cyp1a2-sub | 0.77 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.197 |
| Cl | 3.089 |
| T12 | 0.043 |
| H-ht | 0.943 |
| Dili | 0.671 |
| Roa | 0.956 |
| Fdamdd | 0.786 |
| Skinsen | 0.388 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.236 |
| Bcf | 1.365 |
| Igc50 | 4.202 |
| Lc50 | 4.981 |
| Lc50dm | 5.114 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.846 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.147 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.681 |
| Sr-atad5 | 0.043 |
| Sr-hse | 0.694 |
| Sr-mmp | 0.197 |
| Sr-p53 | 0.551 |
| Vol | 389.921 |
| Dense | 1.077 |
| Flex | 0.111 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 3 |
| Qed | 0.551 |
| Synth | 3.165 |
| Fsp3 | 0.261 |
| Mce-18 | 58.621 |
| Natural product-likeness | -1.022 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |