| General Information | |
|---|---|
| ZINC ID | ZINC000028822082 |
| Molecular Weight (Da) | 326 |
| SMILES | COC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C21O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.273 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 5.314 |
| Activity (Ki) in nM | 5.623 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 1.11039912 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.87 |
| Xlogp3 | 5.24 |
| Wlogp | 4.91 |
| Mlogp | 4.2 |
| Silicos-it log p | 5.56 |
| Consensus log p | 4.76 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.00237 |
| Esol solubility (mol/l) | 0.00000726 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 0.000353 |
| Ali solubility (mol/l) | 0.00000108 |
| Ali class | Moderately |
| Silicos-it logsw | -6.8 |
| Silicos-it solubility (mg/ml) | 0.000052 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| 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 | 1 |
| Synthetic accessibility | 2.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.716 |
| Logd | 4.308 |
| Logp | 5.67 |
| F (20%) | 0.956 |
| F (30%) | 0.92 |
| Mdck | 1.74E-05 |
| Ppb | 0.9757 |
| Vdss | 0.516 |
| Fu | 0.0152 |
| Cyp1a2-inh | 0.833 |
| Cyp1a2-sub | 0.865 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.185 |
| Cl | 6.179 |
| T12 | 0.328 |
| H-ht | 0.325 |
| Dili | 0.092 |
| Roa | 0.167 |
| Fdamdd | 0.441 |
| Skinsen | 0.736 |
| Ec | 0.007 |
| Ei | 0.08 |
| Respiratory | 0.615 |
| Bcf | 1.579 |
| Igc50 | 4.92 |
| Lc50 | 5.089 |
| Lc50dm | 5.967 |
| Nr-ar | 0.105 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.057 |
| Nr-er | 0.689 |
| Nr-er-lbd | 0.116 |
| Nr-ppar-gamma | 0.23 |
| Sr-are | 0.343 |
| Sr-atad5 | 0.088 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.754 |
| Sr-p53 | 0.068 |
| Vol | 362.575 |
| Dense | 0.9 |
| Flex | 0.462 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.794 |
| Synth | 2.346 |
| Fsp3 | 0.381 |
| Mce-18 | 16 |
| Natural product-likeness | -0.016 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |