| General Information | |
|---|---|
| ZINC ID | ZINC000072180151 |
| Molecular Weight (Da) | 385 |
| SMILES | CCCCCc1cc(O)c(C/C=C(C)CC/C=C(C)CCC=C(C)C)c(O)c1 |
| Molecular Formula | C26O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.739 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 28 |
| LogP | 9.116 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01391744 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.06 |
| Xlogp3 | 6.16 |
| Wlogp | 7.79 |
| Mlogp | 3.78 |
| Silicos-it log p | 6.19 |
| Consensus log p | 5.27 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.000275 |
| Esol solubility (mol/l) | 0.00000074 |
| Esol class | Poorly sol |
| Ali log s | -6.6 |
| Ali solubility (mg/ml) | 0.0000935 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 0.00000081 |
| Silicos-it solubility (mol/l) | 2.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| Lipinski number of violations | 0 |
| 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 | 2.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.693 |
| Logd | 5.792 |
| Logp | 8.287 |
| F (20%) | 0.994 |
| F (30%) | 0.999 |
| Mdck | 1.82E-05 |
| Ppb | 0.9906 |
| Vdss | 3.187 |
| Fu | 0.0071 |
| Cyp1a2-inh | 0.667 |
| Cyp1a2-sub | 0.197 |
| Cyp2c19-inh | 0.697 |
| Cyp2c19-sub | 0.077 |
| Cl | 5.906 |
| T12 | 0.282 |
| H-ht | 0.335 |
| Dili | 0.015 |
| Roa | 0.005 |
| Fdamdd | 0.688 |
| Skinsen | 0.958 |
| Ec | 0.022 |
| Ei | 0.924 |
| Respiratory | 0.065 |
| Bcf | 2.564 |
| Igc50 | 5.473 |
| Lc50 | 7.034 |
| Lc50dm | 6.362 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.78 |
| Nr-aromatase | 0.7 |
| Nr-er | 0.657 |
| Nr-er-lbd | 0.452 |
| Nr-ppar-gamma | 0.859 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.77 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.784 |
| Vol | 451.457 |
| Dense | 0.851 |
| Flex | 1.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.285 |
| Synth | 2.863 |
| Fsp3 | 0.538 |
| Mce-18 | 10 |
| Natural product-likeness | 1.656 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |