| General Information | |
|---|---|
| ZINC ID | ZINC000029123889 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1 |
| Molecular Formula | C22O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.066 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 24 |
| LogP | 5.492 |
| Activity (Ki) in nM | 707.946 |
| 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 | 0.94240355 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.03 |
| Xlogp3 | 5.4 |
| Wlogp | 5.17 |
| Mlogp | 4.17 |
| Silicos-it log p | 5.41 |
| Consensus log p | 4.84 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 0.00364 |
| Esol solubility (mol/l) | 0.0000109 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 0.000329 |
| Ali solubility (mol/l) | 0.00000099 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000488 |
| Silicos-it solubility (mol/l) | 0.00000147 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.565 |
| Logd | 4.595 |
| Logp | 6.122 |
| F (20%) | 0.041 |
| F (30%) | 0.212 |
| Mdck | 1.50E-05 |
| Ppb | 0.9734 |
| Vdss | 1.315 |
| Fu | 0.021 |
| Cyp1a2-inh | 0.176 |
| Cyp1a2-sub | 0.893 |
| Cyp2c19-inh | 0.571 |
| Cyp2c19-sub | 0.68 |
| Cl | 7.071 |
| T12 | 0.074 |
| H-ht | 0.172 |
| Dili | 0.03 |
| Roa | 0.058 |
| Fdamdd | 0.654 |
| Skinsen | 0.943 |
| Ec | 0.727 |
| Ei | 0.964 |
| Respiratory | 0.056 |
| Bcf | 2.46 |
| Igc50 | 5.126 |
| Lc50 | 5.984 |
| Lc50dm | 4.997 |
| Nr-ar | 0.205 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.448 |
| Nr-er | 0.237 |
| Nr-er-lbd | 0.047 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.368 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.203 |
| Sr-mmp | 0.736 |
| Sr-p53 | 0.179 |
| Vol | 381.626 |
| Dense | 0.871 |
| Flex | 0.667 |
| 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 | 0.689 |
| Synth | 3.406 |
| Fsp3 | 0.727 |
| Mce-18 | 46.421 |
| Natural product-likeness | 1.103 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |