| General Information | |
|---|---|
| ZINC ID | ZINC000028875827 |
| Molecular Weight (Da) | 509 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CCCOc1cccc(C(C)(C)CCCCBr)c1 |
| Molecular Formula | C27Br1N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.361 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 32 |
| LogP | 6.477 |
| Activity (Ki) in nM | 7.413 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0.749 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.27 |
| Xlogp3 | 5.35 |
| Wlogp | 6.47 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.44 |
| Consensus log p | 4.6 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 0.000665 |
| Esol solubility (mol/l) | 0.00000162 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 0.000214 |
| Ali solubility (mol/l) | 0.00000052 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000119 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.617 |
| Logd | 4.271 |
| Logp | 4.893 |
| F (20%) | 0.999 |
| F (30%) | 0.987 |
| Mdck | 3.02E-05 |
| Ppb | 0.9889 |
| Vdss | 1.561 |
| Fu | 0.0161 |
| Cyp1a2-inh | 0.195 |
| Cyp1a2-sub | 0.868 |
| Cyp2c19-inh | 0.702 |
| Cyp2c19-sub | 0.265 |
| Cl | 3.807 |
| T12 | 0.926 |
| H-ht | 0.481 |
| Dili | 0.052 |
| Roa | 0.051 |
| Fdamdd | 0.292 |
| Skinsen | 0.943 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.241 |
| Bcf | 1.298 |
| Igc50 | 5.028 |
| Lc50 | 3.252 |
| Lc50dm | 4.406 |
| Nr-ar | 0.056 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.799 |
| Nr-er | 0.108 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.584 |
| Sr-are | 0.751 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.894 |
| Sr-mmp | 0.698 |
| Sr-p53 | 0.818 |
| Vol | 507.824 |
| Dense | 0.999 |
| Flex | 2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.144 |
| Synth | 3.304 |
| Fsp3 | 0.593 |
| Mce-18 | 20 |
| Natural product-likeness | 0.22 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |