| General Information | |
|---|---|
| ZINC ID | ZINC000029123954 |
| Molecular Weight (Da) | 304 |
| SMILES | CCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1 |
| Molecular Formula | C20O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.864 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 4.579 |
| Activity (Ki) in nM | 1348.963 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0.64108002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.47 |
| Xlogp3 | 4.32 |
| Wlogp | 4.39 |
| Mlogp | 3.73 |
| Silicos-it log p | 4.61 |
| Consensus log p | 4.1 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 1.69E-02 |
| Esol solubility (mol/l) | 5.56E-05 |
| Esol class | Moderately |
| Ali log s | -4.88 |
| Ali solubility (mg/ml) | 3.98E-03 |
| Ali solubility (mol/l) | 1.31E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.04 |
| Silicos-it solubility (mg/ml) | 2.78E-03 |
| Silicos-it solubility (mol/l) | 9.14E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.101 |
| Logd | 4.151 |
| Logp | 5.17 |
| F (20%) | 0.01 |
| F (30%) | 0.03 |
| Mdck | 1.49E-05 |
| Ppb | 0.9629 |
| Vdss | 1.361 |
| Fu | 0.0276 |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.908 |
| Cyp2c19-inh | 0.567 |
| Cyp2c19-sub | 0.748 |
| Cl | 7.726 |
| T12 | 0.116 |
| H-ht | 0.178 |
| Dili | 0.034 |
| Roa | 0.075 |
| Fdamdd | 0.736 |
| Skinsen | 0.931 |
| Ec | 0.762 |
| Ei | 0.961 |
| Respiratory | 0.069 |
| Bcf | 1.817 |
| Igc50 | 4.88 |
| Lc50 | 5.748 |
| Lc50dm | 4.774 |
| Nr-ar | 0.256 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.391 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.294 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.224 |
| Sr-mmp | 0.784 |
| Sr-p53 | 0.209 |
| Vol | 347.034 |
| Dense | 0.877 |
| Flex | 12 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.818 |
| Fsp3 | 3.366 |
| Mce-18 | 0.7 |
| Natural product-likeness | 46.941 |
| Alarm nmr | 0.985 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |