| General Information | |
|---|---|
| ZINC ID | ZINC000027106791 |
| Molecular Weight (Da) | 543 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCCI)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C27I1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.108 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 8.181 |
| Activity (Ki) in nM | 4.266 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.742 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.78 |
| Ilogp | 4.93 |
| Xlogp3 | 8.67 |
| Wlogp | 7.5 |
| Mlogp | 5.26 |
| Silicos-it log p | 7.77 |
| Consensus log p | 6.82 |
| Esol log s | -8.15 |
| Esol solubility (mg/ml) | 0.00000385 |
| Esol solubility (mol/l) | 7.10E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.59 |
| Ali solubility (mg/ml) | 0.00000013 |
| Ali solubility (mol/l) | 2.56E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.19 |
| Silicos-it solubility (mg/ml) | 0.00000354 |
| Silicos-it solubility (mol/l) | 6.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.45 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.032 |
| Logd | 5.821 |
| Logp | 8.911 |
| F (20%) | 0.889 |
| F (30%) | 0.86 |
| Mdck | 1.40E-05 |
| Ppb | 0.9936 |
| Vdss | 2.857 |
| Fu | 0.0215 |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.84 |
| Cyp2c19-inh | 0.45 |
| Cyp2c19-sub | 0.905 |
| Cl | 4.526 |
| T12 | 0.075 |
| H-ht | 0.531 |
| Dili | 0.221 |
| Roa | 0.275 |
| Fdamdd | 0.93 |
| Skinsen | 0.915 |
| Ec | 0.017 |
| Ei | 0.266 |
| Respiratory | 0.909 |
| Bcf | 1.762 |
| Igc50 | 5.554 |
| Lc50 | 5.607 |
| Lc50dm | 6.175 |
| Nr-ar | 0.204 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.08 |
| Nr-aromatase | 0.799 |
| Nr-er | 0.221 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.772 |
| Sr-are | 0.64 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.28 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.902 |
| Vol | 493.617 |
| Dense | 1.098 |
| Flex | 0.625 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.183 |
| Synth | 4.264 |
| Fsp3 | 0.778 |
| Mce-18 | 72.417 |
| Natural product-likeness | 1.586 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |