| General Information | |
|---|---|
| ZINC ID | ZINC000026288780 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCCC[C@@H](C)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.519 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.41 |
| Activity (Ki) in nM | 0.4898 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.79 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.42 |
| Xlogp3 | 7.15 |
| Wlogp | 6.3 |
| Mlogp | 4.37 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.66 |
| Esol log s | -6.44 |
| Esol solubility (mg/ml) | 0.000141 |
| Esol solubility (mol/l) | 0.00000036 |
| Esol class | Poorly sol |
| Ali log s | -8.01 |
| Ali solubility (mg/ml) | 0.00000374 |
| Ali solubility (mol/l) | 9.68E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.2 |
| Silicos-it solubility (mg/ml) | 0.000246 |
| Silicos-it solubility (mol/l) | 0.00000063 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.58 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.844 |
| Logd | 5.206 |
| Logp | 7.634 |
| F (20%) | 0.998 |
| F (30%) | 0.986 |
| Mdck | - |
| Ppb | 100.12% |
| Vdss | 7.397 |
| Fu | 2.72% |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.85 |
| Cyp2c19-inh | 0.542 |
| Cyp2c19-sub | 0.804 |
| Cl | 5.526 |
| T12 | 0.129 |
| H-ht | 0.905 |
| Dili | 0.742 |
| Roa | 0.339 |
| Fdamdd | 0.943 |
| Skinsen | 0.459 |
| Ec | 0.004 |
| Ei | 0.23 |
| Respiratory | 0.68 |
| Bcf | 2.75 |
| Igc50 | 5.201 |
| Lc50 | 6.586 |
| Lc50dm | 5.936 |
| Nr-ar | 0.343 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.294 |
| Nr-aromatase | 0.827 |
| Nr-er | 0.124 |
| Nr-er-lbd | 0.087 |
| Nr-ppar-gamma | 0.663 |
| Sr-are | 0.569 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.462 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.582 |
| Vol | 431.112 |
| Dense | 0.896 |
| Flex | 0.438 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.427 |
| Synth | 4.135 |
| Fsp3 | 0.68 |
| Mce-18 | 68 |
| Natural product-likeness | 2.119 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |