| General Information | |
|---|---|
| ZINC ID | ZINC000095601729 |
| Molecular Weight (Da) | 479 |
| SMILES | CC(C)(C)C(=O)OCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |
| Molecular Formula | C31O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.337 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 35 |
| LogP | 7.018 |
| Activity (Ki) in nM | 16.5959 |
| Polar Surface Area (PSA) | 55.76 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.788 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 5.31 |
| Xlogp3 | 9.12 |
| Wlogp | 7.04 |
| Mlogp | 5.42 |
| Silicos-it log p | 6.34 |
| Consensus log p | 6.65 |
| Esol log s | -8.35 |
| Esol solubility (mg/ml) | 0.00000214 |
| Esol solubility (mol/l) | 4.47E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.19 |
| Ali solubility (mg/ml) | 3.12E-08 |
| Ali solubility (mol/l) | 6.52E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.77 |
| Silicos-it solubility (mg/ml) | 0.0000813 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.74 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 6.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.497 |
| Logd | 5.929 |
| Logp | 8.306 |
| F (20%) | 0.894 |
| F (30%) | 0.736 |
| Mdck | - |
| Ppb | 97.26% |
| Vdss | 2.387 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.054 |
| Cyp1a2-sub | 0.342 |
| Cyp2c19-inh | 0.683 |
| Cyp2c19-sub | 0.314 |
| Cl | 3.13 |
| T12 | 0.026 |
| H-ht | 0.585 |
| Dili | 0.255 |
| Roa | 0.159 |
| Fdamdd | 0.825 |
| Skinsen | 0.016 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.948 |
| Bcf | 3.593 |
| Igc50 | 5.298 |
| Lc50 | 6.897 |
| Lc50dm | 6.485 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.254 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.343 |
| Nr-ppar-gamma | 0.071 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.793 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.868 |
| Vol | 515.372 |
| Dense | 0.928 |
| Flex | 0.172 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.374 |
| Synth | 5.066 |
| Fsp3 | 0.71 |
| Mce-18 | 135.509 |
| Natural product-likeness | 1.401 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |