| General Information | |
|---|---|
| ZINC ID | ZINC000095563300 |
| Molecular Weight (Da) | 434 |
| SMILES | CCCCCn1c(C)c(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21 |
| Molecular Formula | C25Br1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.945 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 7.23 |
| Activity (Ki) in nM | 2.818 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.229 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.17 |
| Xlogp3 | 7.41 |
| Wlogp | 7.29 |
| Mlogp | 4.97 |
| Silicos-it log p | 7.2 |
| Consensus log p | 6.21 |
| Esol log s | -7.31 |
| Esol solubility (mg/ml) | 0.0000214 |
| Esol solubility (mol/l) | 4.93E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.00000862 |
| Ali solubility (mol/l) | 1.98E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.73 |
| Silicos-it solubility (mg/ml) | 0.00000008 |
| Silicos-it solubility (mol/l) | 1.84E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.69 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.793 |
| Logd | 4.967 |
| Logp | 6.86 |
| F (20%) | 0.009 |
| F (30%) | 0.891 |
| Mdck | 9.22E-06 |
| Ppb | 0.9923 |
| Vdss | 1.304 |
| Fu | 0.0085 |
| Cyp1a2-inh | 0.852 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.823 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.215 |
| T12 | 0.005 |
| H-ht | 0.073 |
| Dili | 0.938 |
| Roa | 0.15 |
| Fdamdd | 0.919 |
| Skinsen | 0.441 |
| Ec | 0.003 |
| Ei | 0.964 |
| Respiratory | 0.109 |
| Bcf | 1.757 |
| Igc50 | 5.597 |
| Lc50 | 6.567 |
| Lc50dm | 6.874 |
| Nr-ar | 0.09 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.845 |
| Nr-aromatase | 0.83 |
| Nr-er | 0.715 |
| Nr-er-lbd | 0.533 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.74 |
| Sr-atad5 | 0.328 |
| Sr-hse | 0.35 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.686 |
| Vol | 419.436 |
| Dense | 1.033 |
| Flex | 0.273 |
| 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 | 0.231 |
| Synth | 2.192 |
| Fsp3 | 0.24 |
| Mce-18 | 22 |
| Natural product-likeness | -0.688 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |