| General Information | |
|---|---|
| ZINC ID | ZINC000005820250 |
| Molecular Weight (Da) | 403 |
| SMILES | CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)C[C@H]3CC[C@@H](CO)C[C@H]23)c(O)c1 |
| Molecular Formula | C26H42O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.18 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 6.336 |
| Activity (Ki) in nM | 0.1096 |
| Polar Surface Area (PSA) | 60.69 |
| 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 | 0.8 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.2 |
| Xlogp3 | 6.51 |
| Wlogp | 5.9 |
| Mlogp | 4.39 |
| Silicos-it log p | 5.56 |
| Consensus log p | 5.31 |
| Esol log s | -6.06 |
| Esol solubility (mg/ml) | 0.000349 |
| Esol solubility (mol/l) | 0.00000086 |
| Esol class | Poorly sol |
| Ali log s | -7.58 |
| Ali solubility (mg/ml) | 0.0000106 |
| Ali solubility (mol/l) | 2.62E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.85 |
| Silicos-it solubility (mg/ml) | 0.000563 |
| Silicos-it solubility (mol/l) | 0.0000014 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.13 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.809 |
| Logd | 5.083 |
| Logp | 7.27 |
| F (20%) | 0.997 |
| F (30%) | 0.94 |
| Mdck | - |
| Ppb | 98.59% |
| Vdss | 2.114 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.275 |
| Cyp1a2-sub | 0.779 |
| Cyp2c19-inh | 0.607 |
| Cyp2c19-sub | 0.703 |
| Cl | 8.435 |
| T12 | 0.126 |
| H-ht | 0.194 |
| Dili | 0.098 |
| Roa | 0.039 |
| Fdamdd | 0.938 |
| Skinsen | 0.961 |
| Ec | 0.106 |
| Ei | 0.912 |
| Respiratory | 0.834 |
| Bcf | 2.017 |
| Igc50 | 5.333 |
| Lc50 | 5.007 |
| Lc50dm | 5.328 |
| Nr-ar | 0.139 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.205 |
| Nr-er | 0.718 |
| Nr-er-lbd | 0.534 |
| Nr-ppar-gamma | 0.552 |
| Sr-are | 0.425 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.479 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.607 |
| Vol | 451.044 |
| Dense | 0.892 |
| Flex | 0.471 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.474 |
| Synth | 4.002 |
| Fsp3 | 0.769 |
| Mce-18 | 68.696 |
| Natural product-likeness | 1.382 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |