| General Information | |
|---|---|
| ZINC ID | ZINC000096938621 |
| Molecular Weight (Da) | 440 |
| SMILES | COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2COC(=O)CC(C)C)ccc1O |
| Molecular Formula | C25O7 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.04 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 4.066 |
| Activity (Ki) in nM | 2691.53 |
| Polar Surface Area (PSA) | 91.29 |
| 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 | 0.868 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.86 |
| Xlogp3 | 3.88 |
| Wlogp | 3.99 |
| Mlogp | 2.02 |
| Silicos-it log p | 5.01 |
| Consensus log p | 3.75 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.0103 |
| Esol solubility (mol/l) | 0.0000233 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 0.00141 |
| Ali solubility (mol/l) | 0.0000032 |
| Ali class | Moderately |
| Silicos-it logsw | -5.67 |
| Silicos-it solubility (mg/ml) | 0.000942 |
| Silicos-it solubility (mol/l) | 0.00000214 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.23 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.788 |
| Logd | 3.48 |
| Logp | 4.145 |
| F (20%) | 0.002 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 92.45% |
| Vdss | 0.811 |
| Fu | 6.12% |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.665 |
| Cl | 4.973 |
| T12 | 0.444 |
| H-ht | 0.223 |
| Dili | 0.384 |
| Roa | 0.475 |
| Fdamdd | 0.846 |
| Skinsen | 0.896 |
| Ec | 0.003 |
| Ei | 0.091 |
| Respiratory | 0.619 |
| Bcf | 1.934 |
| Igc50 | 5.037 |
| Lc50 | 6.999 |
| Lc50dm | 6.891 |
| Nr-ar | 0.084 |
| Nr-ar-lbd | 0.058 |
| Nr-ahr | 0.454 |
| Nr-aromatase | 0.55 |
| Nr-er | 0.67 |
| Nr-er-lbd | 0.216 |
| Nr-ppar-gamma | 0.807 |
| Sr-are | 0.327 |
| Sr-atad5 | 0.819 |
| Sr-hse | 0.319 |
| Sr-mmp | 0.682 |
| Sr-p53 | 0.891 |
| Vol | 453.09 |
| Dense | 0.972 |
| Flex | 0.526 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 8 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.35 |
| Synth | 3.629 |
| Fsp3 | 0.36 |
| Mce-18 | 62.353 |
| Natural product-likeness | 1.67 |
| Alarm nmr | 4 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |