| General Information | |
|---|---|
| ZINC ID | ZINC000095561045 |
| Molecular Weight (Da) | 420 |
| SMILES | CCCCCn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21 |
| Molecular Formula | C24Br1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.045 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.948 |
| Activity (Ki) in nM | 1.096 |
| 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 | 1.232 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.19 |
| Xlogp3 | 7.01 |
| Wlogp | 6.98 |
| Mlogp | 4.77 |
| Silicos-it log p | 6.67 |
| Consensus log p | 5.92 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000433 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000217 |
| Ali solubility (mol/l) | 5.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.36 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 4.36E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.89 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.654 |
| Logd | 4.904 |
| Logp | 6.732 |
| F (20%) | 0.006 |
| F (30%) | 0.541 |
| Mdck | 9.16E-06 |
| Ppb | 0.9909 |
| Vdss | 1.279 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.818 |
| Cyp1a2-sub | 0.197 |
| Cyp2c19-inh | 0.799 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.788 |
| T12 | 0.008 |
| H-ht | 0.057 |
| Dili | 0.943 |
| Roa | 0.182 |
| Fdamdd | 0.53 |
| Skinsen | 0.544 |
| Ec | 0.003 |
| Ei | 0.958 |
| Respiratory | 0.146 |
| Bcf | 1.724 |
| Igc50 | 5.508 |
| Lc50 | 6.336 |
| Lc50dm | 6.736 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.756 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.703 |
| Nr-er-lbd | 0.73 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.546 |
| Sr-hse | 0.323 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.621 |
| Vol | 402.14 |
| Dense | 1.042 |
| 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 | 0.244 |
| Synth | 2.142 |
| Fsp3 | 0.208 |
| Mce-18 | 21 |
| Natural product-likeness | -0.93 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |