| General Information | |
|---|---|
| ZINC ID | AM11542 |
| Molecular Weight (Da) | 448 |
| SMILES | BrCCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C)(C)C |
| Molecular Formula | C25H39BrO2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.89 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 8.21 |
| Activity (Ki) in nM | 0.1096 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.97094452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.84 |
| Xlogp3 | 9.81 |
| Wlogp | 7.63 |
| Mlogp | 5.55 |
| Silicos-it log p | 7.24 |
| Consensus log p | 7.01 |
| Esol log s | -8.5 |
| Esol solubility (mg/ml) | 0.00000141 |
| Esol solubility (mol/l) | 3.14E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.35 |
| Ali solubility (mg/ml) | 2.01E-08 |
| Ali solubility (mol/l) | 4.47E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000539 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.08 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.57 |
| Logd | 5.738 |
| Logp | 9.137 |
| F (20%) | 0.997 |
| F (30%) | 0.984 |
| Mdck | - |
| Ppb | 99.96% |
| Vdss | 7.329 |
| Fu | 3.39% |
| Cyp1a2-inh | 0.105 |
| Cyp1a2-sub | 0.641 |
| Cyp2c19-inh | 0.653 |
| Cyp2c19-sub | 0.833 |
| Cl | 2.397 |
| T12 | 0.031 |
| H-ht | 0.888 |
| Dili | 0.404 |
| Roa | 0.507 |
| Fdamdd | 0.94 |
| Skinsen | 0.598 |
| Ec | 0.013 |
| Ei | 0.744 |
| Respiratory | 0.84 |
| Bcf | 2.398 |
| Igc50 | 5.455 |
| Lc50 | 6.584 |
| Lc50dm | 6.47 |
| Nr-ar | 0.098 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.201 |
| Nr-aromatase | 0.852 |
| Nr-er | 0.181 |
| Nr-er-lbd | 0.181 |
| Nr-ppar-gamma | 0.708 |
| Sr-are | 0.804 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.829 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.85 |
| Vol | 441.605 |
| Dense | 1.015 |
| Flex | 0.438 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.263 |
| Synth | 3.786 |
| Fsp3 | 0.68 |
| Mce-18 | 71.238 |
| Natural product-likeness | 1.681 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |