| General Information | |
|---|---|
| ZINC ID | ZINC000013765603 |
| Molecular Weight (Da) | 401 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@H]21 |
| Molecular Formula | C25O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.388 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.573 |
| Activity (Ki) in nM | 117.49 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 0.938 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.85 |
| Xlogp3 | 9.29 |
| Wlogp | 6.32 |
| Mlogp | 4.24 |
| Silicos-it log p | 5.64 |
| Consensus log p | 5.87 |
| Esol log s | -7.87 |
| Esol solubility (mg/ml) | 0.00000544 |
| Esol solubility (mol/l) | 1.36E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.59 |
| Ali solubility (mg/ml) | 1.02E-08 |
| Ali solubility (mol/l) | 2.55E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.00033 |
| Silicos-it solubility (mol/l) | 0.00000082 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.15 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.459 |
| Logd | 5.105 |
| Logp | 7.556 |
| F (20%) | 0.973 |
| F (30%) | 0.979 |
| Mdck | 1.78E-05 |
| Ppb | 0.9979 |
| Vdss | 0.577 |
| Fu | 0.0223 |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.237 |
| Cyp2c19-sub | 0.877 |
| Cl | 1.492 |
| T12 | 0.152 |
| H-ht | 0.836 |
| Dili | 0.157 |
| Roa | 0.205 |
| Fdamdd | 0.856 |
| Skinsen | 0.106 |
| Ec | 0.004 |
| Ei | 0.056 |
| Respiratory | 0.918 |
| Bcf | 1.239 |
| Igc50 | 5.139 |
| Lc50 | 5.859 |
| Lc50dm | 5.398 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.108 |
| Nr-aromatase | 0.843 |
| Nr-er | 0.659 |
| Nr-er-lbd | 0.645 |
| Nr-ppar-gamma | 0.963 |
| Sr-are | 0.7 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.719 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.554 |
| Vol | 437.265 |
| Dense | 0.915 |
| Flex | 0.412 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.424 |
| Synth | 4.132 |
| Fsp3 | 0.64 |
| Mce-18 | 74.61 |
| Natural product-likeness | 1.48 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |