| General Information | |
|---|---|
| ZINC ID | ZINC000027654328 |
| Molecular Weight (Da) | 314 |
| SMILES | CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1 |
| Molecular Formula | C21O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.102 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 6.346 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.946 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.08 |
| Xlogp3 | 5.64 |
| Wlogp | 5.87 |
| Mlogp | 4.39 |
| Silicos-it log p | 5.8 |
| Consensus log p | 5.16 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 0.00168 |
| Esol solubility (mol/l) | 0.00000535 |
| Esol class | Moderately |
| Ali log s | -6.02 |
| Ali solubility (mg/ml) | 0.000299 |
| Ali solubility (mol/l) | 0.00000095 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.000131 |
| Silicos-it solubility (mol/l) | 0.00000041 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.21 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.177 |
| Logd | 5.189 |
| Logp | 7.138 |
| F (20%) | 0.995 |
| F (30%) | 0.949 |
| Mdck | 1.49E-05 |
| Ppb | 0.9895 |
| Vdss | 4.179 |
| Fu | 0.016 |
| Cyp1a2-inh | 0.948 |
| Cyp1a2-sub | 0.638 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.17 |
| Cl | 5.86 |
| T12 | 0.095 |
| H-ht | 0.381 |
| Dili | 0.747 |
| Roa | 0.096 |
| Fdamdd | 0.86 |
| Skinsen | 0.642 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.952 |
| Bcf | 2.234 |
| Igc50 | 4.885 |
| Lc50 | 5.595 |
| Lc50dm | 4.95 |
| Nr-ar | 0.169 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.792 |
| Nr-aromatase | 0.255 |
| Nr-er | 0.337 |
| Nr-er-lbd | 0.723 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.443 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.282 |
| Vol | 353.137 |
| Dense | 0.89 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.704 |
| Synth | 3.213 |
| Fsp3 | 0.619 |
| Mce-18 | 62.588 |
| Natural product-likeness | 1.44 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |