| General Information | |
|---|---|
| ZINC ID | ZINC000013813981 |
| Molecular Weight (Da) | 381 |
| SMILES | CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 |
| Molecular Formula | C26O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.443 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 7.819 |
| Activity (Ki) in nM | 288.403 |
| Polar Surface Area (PSA) | 18.46 |
| 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 | 1.06142234 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.99 |
| Xlogp3 | 8.4 |
| Wlogp | 7.44 |
| Mlogp | 5.28 |
| Silicos-it log p | 7.99 |
| Consensus log p | 6.82 |
| Esol log s | -7.35 |
| Esol solubility (mg/ml) | 0.0000171 |
| Esol solubility (mol/l) | 0.00000004 |
| Esol class | Poorly sol |
| Ali log s | -8.66 |
| Ali solubility (mg/ml) | 0.00000084 |
| Ali solubility (mol/l) | 2.21E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.38 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 4.20E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.66 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.197 |
| Logd | 5.451 |
| Logp | 8.053 |
| F (20%) | 0.997 |
| F (30%) | 0.991 |
| Mdck | 6.84E-06 |
| Ppb | 1.0038 |
| Vdss | 4.564 |
| Fu | 0.023 |
| Cyp1a2-inh | 0.177 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.58 |
| Cyp2c19-sub | 0.744 |
| Cl | 4.279 |
| T12 | 0.022 |
| H-ht | 0.265 |
| Dili | 0.884 |
| Roa | 0.066 |
| Fdamdd | 0.659 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.35 |
| Respiratory | 0.083 |
| Bcf | 2.869 |
| Igc50 | 5.43 |
| Lc50 | 6.585 |
| Lc50dm | 6.469 |
| Nr-ar | 0.368 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.719 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.482 |
| Nr-ppar-gamma | 0.073 |
| Sr-are | 0.545 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.058 |
| Sr-mmp | 0.854 |
| Sr-p53 | 0.237 |
| Vol | 434.344 |
| Dense | 0.876 |
| Flex | 0.438 |
| 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 | 0.462 |
| Synth | 2.636 |
| Fsp3 | 0.538 |
| Mce-18 | 45.1 |
| Natural product-likeness | 0.704 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |