| General Information | |
|---|---|
| ZINC ID | ZINC000013814015 |
| Molecular Weight (Da) | 453 |
| SMILES | CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCCC)cc1-2 |
| Molecular Formula | C29O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.202 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 33 |
| LogP | 8.061 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 44.76 |
| 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 | 1.00360751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.55 |
| Ilogp | 5.65 |
| Xlogp3 | 8.78 |
| Wlogp | 7.7 |
| Mlogp | 5.15 |
| Silicos-it log p | 8.34 |
| Consensus log p | 7.12 |
| Esol log s | -7.72 |
| Esol solubility (mg/ml) | 0.00000861 |
| Esol solubility (mol/l) | 0.00000001 |
| Esol class | Poorly sol |
| Ali log s | -9.6 |
| Ali solubility (mg/ml) | 0.00000011 |
| Ali solubility (mol/l) | 2.50E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.81 |
| Silicos-it solubility (mg/ml) | 7.01E-08 |
| Silicos-it solubility (mol/l) | 1.55E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.83 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 4.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.868 |
| Logd | 5.57 |
| Logp | 8.353 |
| F (20%) | 0.998 |
| F (30%) | 0.975 |
| Mdck | 9.48E-06 |
| Ppb | 1.0019 |
| Vdss | 4.392 |
| Fu | 0.0278 |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.751 |
| Cyp2c19-inh | 0.642 |
| Cyp2c19-sub | 0.156 |
| Cl | 4.409 |
| T12 | 0.02 |
| H-ht | 0.042 |
| Dili | 0.851 |
| Roa | 0.05 |
| Fdamdd | 0.084 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.1 |
| Respiratory | 0.402 |
| Bcf | 1.764 |
| Igc50 | 5.584 |
| Lc50 | 6.409 |
| Lc50dm | 6.549 |
| Nr-ar | 0.133 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.313 |
| Nr-aromatase | 0.832 |
| Nr-er | 0.414 |
| Nr-er-lbd | 0.834 |
| Nr-ppar-gamma | 0.065 |
| Sr-are | 0.609 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.125 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.52 |
| Vol | 501.176 |
| Dense | 0.902 |
| Flex | 0.647 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.272 |
| Synth | 2.736 |
| Fsp3 | 0.552 |
| Mce-18 | 47.022 |
| Natural product-likeness | 0.531 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |