| General Information | |
|---|---|
| ZINC ID | ZINC000013814000 |
| Molecular Weight (Da) | 352 |
| SMILES | CCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.663 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.836 |
| Activity (Ki) in nM | 616.595 |
| Polar Surface Area (PSA) | 35.53 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82791411 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.29 |
| Xlogp3 | 6.29 |
| Wlogp | 5.74 |
| Mlogp | 4.51 |
| Silicos-it log p | 6.18 |
| Consensus log p | 5.4 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 3.53E-04 |
| Esol solubility (mol/l) | 1.00E-06 |
| Esol class | Moderately |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 5.28E-05 |
| Ali solubility (mol/l) | 1.50E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.75 |
| Silicos-it solubility (mg/ml) | 6.34E-06 |
| Silicos-it solubility (mol/l) | 1.80E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.98 |
| 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 | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.624 |
| Logd | 4.966 |
| Logp | 6.791 |
| F (20%) | 0.887 |
| F (30%) | 0.956 |
| Mdck | 1.27E-05 |
| Ppb | 1.0066 |
| Vdss | 1.556 |
| Fu | 0.0195 |
| Cyp1a2-inh | 0.449 |
| Cyp1a2-sub | 0.876 |
| Cyp2c19-inh | 0.68 |
| Cyp2c19-sub | 0.112 |
| Cl | 4.623 |
| T12 | 0.045 |
| H-ht | 0.269 |
| Dili | 0.809 |
| Roa | 0.081 |
| Fdamdd | 0.312 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.163 |
| Bcf | 3.263 |
| Igc50 | 5.159 |
| Lc50 | 5.786 |
| Lc50dm | 6.218 |
| Nr-ar | 0.078 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.165 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.617 |
| Nr-er-lbd | 0.936 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.592 |
| Sr-atad5 | 0.04 |
| Sr-hse | 0.192 |
| Sr-mmp | 0.871 |
| Sr-p53 | 0.411 |
| Vol | 388.61 |
| Dense | 0.906 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.648 |
| Fsp3 | 2.553 |
| Mce-18 | 0.435 |
| Natural product-likeness | 45.333 |
| Alarm nmr | 0.362 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |