| General Information | |
|---|---|
| ZINC ID | ZINC000029123894 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1 |
| Molecular Formula | C21O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.465 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 5.036 |
| Activity (Ki) in nM | 1778.279 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.90412557 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.64 |
| Xlogp3 | 4.86 |
| Wlogp | 4.78 |
| Mlogp | 3.95 |
| Silicos-it log p | 5 |
| Consensus log p | 4.45 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00786 |
| Esol solubility (mol/l) | 0.0000247 |
| Esol class | Moderately |
| Ali log s | -5.44 |
| Ali solubility (mg/ml) | 0.00115 |
| Ali solubility (mol/l) | 0.0000036 |
| Ali class | Moderately |
| Silicos-it logsw | -5.44 |
| Silicos-it solubility (mg/ml) | 0.00116 |
| Silicos-it solubility (mol/l) | 0.00000366 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.388 |
| Logd | 4.4 |
| Logp | 5.647 |
| F (20%) | 0.021 |
| F (30%) | 0.111 |
| Mdck | 1.51E-05 |
| Ppb | 0.9679 |
| Vdss | 1.332 |
| Fu | 0.0248 |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.585 |
| Cyp2c19-sub | 0.735 |
| Cl | 7.506 |
| T12 | 0.095 |
| H-ht | 0.186 |
| Dili | 0.03 |
| Roa | 0.065 |
| Fdamdd | 0.672 |
| Skinsen | 0.934 |
| Ec | 0.679 |
| Ei | 0.957 |
| Respiratory | 0.054 |
| Bcf | 2.131 |
| Igc50 | 5.006 |
| Lc50 | 5.832 |
| Lc50dm | 4.79 |
| Nr-ar | 0.222 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.411 |
| Nr-er | 0.219 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.325 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.206 |
| Sr-mmp | 0.752 |
| Sr-p53 | 0.167 |
| Vol | 364.33 |
| Dense | 0.874 |
| Flex | 0.583 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.759 |
| Synth | 3.426 |
| Fsp3 | 0.714 |
| Mce-18 | 46.667 |
| Natural product-likeness | 1.129 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |