| General Information | |
|---|---|
| ZINC ID | ZINC000095562644 |
| Molecular Weight (Da) | 406 |
| SMILES | CCCn1c(C)c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21 |
| Molecular Formula | C23Br1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.743 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 6.318 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.16148424 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.71 |
| Xlogp3 | 6.51 |
| Wlogp | 6.51 |
| Mlogp | 4.56 |
| Silicos-it log p | 6.41 |
| Consensus log p | 5.54 |
| Esol log s | -6.74 |
| Esol solubility (mg/ml) | 0.0000744 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.0000692 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.95 |
| Silicos-it solubility (mg/ml) | 0.00000045 |
| Silicos-it solubility (mol/l) | 1.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.16 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.722 |
| Logd | 4.589 |
| Logp | 6.273 |
| F (20%) | 0.007 |
| F (30%) | 0.616 |
| Mdck | 1.27E-05 |
| Ppb | 0.9892 |
| Vdss | 1.043 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.916 |
| Cyp1a2-sub | 0.309 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.088 |
| Cl | 3.026 |
| T12 | 0.007 |
| H-ht | 0.072 |
| Dili | 0.936 |
| Roa | 0.137 |
| Fdamdd | 0.925 |
| Skinsen | 0.26 |
| Ec | 0.003 |
| Ei | 0.963 |
| Respiratory | 0.112 |
| Bcf | 2.074 |
| Igc50 | 5.408 |
| Lc50 | 6.558 |
| Lc50dm | 6.894 |
| Nr-ar | 0.058 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.882 |
| Nr-aromatase | 0.79 |
| Nr-er | 0.737 |
| Nr-er-lbd | 0.571 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.343 |
| Sr-hse | 0.185 |
| Sr-mmp | 0.874 |
| Sr-p53 | 0.711 |
| Vol | 384.844 |
| Dense | 1.053 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.354 |
| Synth | 2.162 |
| Fsp3 | 0.174 |
| Mce-18 | 22 |
| Natural product-likeness | -0.796 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |