| General Information | |
|---|---|
| ZINC ID | ZINC000026968425 |
| Molecular Weight (Da) | 443 |
| SMILES | CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21 |
| Molecular Formula | C27O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.827 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 6.608 |
| Activity (Ki) in nM | 51.286 |
| Polar Surface Area (PSA) | 72.83 |
| 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 | 0.89114707 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.11 |
| Xlogp3 | 9.4 |
| Wlogp | 6.54 |
| Mlogp | 4.55 |
| Silicos-it log p | 6.17 |
| Consensus log p | 6.15 |
| Esol log s | -8.05 |
| Esol solubility (mg/ml) | 0.00000394 |
| Esol solubility (mol/l) | 8.90E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.84 |
| Ali solubility (mg/ml) | 6.47E-09 |
| Ali solubility (mol/l) | 1.46E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.7 |
| Silicos-it solubility (mg/ml) | 0.0000889 |
| Silicos-it solubility (mol/l) | 0.0000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.33 |
| 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 | 0.85 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.365 |
| Logd | 5.059 |
| Logp | 7.712 |
| F (20%) | 0.898 |
| F (30%) | 0.974 |
| Mdck | 1.61E-05 |
| Ppb | 0.9977 |
| Vdss | 0.598 |
| Fu | 0.0378 |
| Cyp1a2-inh | 0.05 |
| Cyp1a2-sub | 0.608 |
| Cyp2c19-inh | 0.198 |
| Cyp2c19-sub | 0.864 |
| Cl | 1.103 |
| T12 | 0.188 |
| H-ht | 0.565 |
| Dili | 0.299 |
| Roa | 0.152 |
| Fdamdd | 0.844 |
| Skinsen | 0.101 |
| Ec | 0.004 |
| Ei | 0.109 |
| Respiratory | 0.868 |
| Bcf | 1.391 |
| Igc50 | 5.04 |
| Lc50 | 6.26 |
| Lc50dm | 5.591 |
| Nr-ar | 0.065 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.161 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.412 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.658 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.33 |
| Sr-mmp | 0.938 |
| Sr-p53 | 0.583 |
| Vol | 478.011 |
| Dense | 0.925 |
| Flex | 0.5 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.218 |
| Synth | 4.149 |
| Fsp3 | 0.63 |
| Mce-18 | 77.455 |
| Natural product-likeness | 1.334 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |