| General Information | |
|---|---|
| ZINC ID | ZINC000028706806 |
| Molecular Weight (Da) | 286 |
| SMILES | COC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(OC)c1 |
| Molecular Formula | C17O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 80.961 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 3.892 |
| Activity (Ki) in nM | 6456.542 |
| Polar Surface Area (PSA) | 55.76 |
| 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 | 0.89120918 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.53 |
| Xlogp3 | 3.75 |
| Wlogp | 3.47 |
| Mlogp | 2.97 |
| Silicos-it log p | 3.98 |
| Consensus log p | 3.54 |
| Esol log s | -4.14 |
| Esol solubility (mg/ml) | 2.09E-02 |
| Esol solubility (mol/l) | 7.30E-05 |
| Esol class | Moderately |
| Ali log s | -4.61 |
| Ali solubility (mg/ml) | 6.97E-03 |
| Ali solubility (mol/l) | 2.43E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.31 |
| Silicos-it solubility (mg/ml) | 1.39E-03 |
| Silicos-it solubility (mol/l) | 4.86E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.38 |
| 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 | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.226 |
| Logd | 3.557 |
| Logp | 4.178 |
| F (20%) | 0.026 |
| F (30%) | 0.172 |
| Mdck | 1.92E-05 |
| Ppb | 0.9815 |
| Vdss | 0.523 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.929 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.211 |
| Cl | 8.064 |
| T12 | 0.715 |
| H-ht | 0.107 |
| Dili | 0.825 |
| Roa | 0.032 |
| Fdamdd | 0.118 |
| Skinsen | 0.078 |
| Ec | 0.004 |
| Ei | 0.443 |
| Respiratory | 0.262 |
| Bcf | 0.728 |
| Igc50 | 4.405 |
| Lc50 | 4.666 |
| Lc50dm | 5.529 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.333 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.553 |
| Sr-are | 0.295 |
| Sr-atad5 | 0.225 |
| Sr-hse | 0.372 |
| Sr-mmp | 0.489 |
| Sr-p53 | 0.672 |
| Vol | 302.181 |
| Dense | 0.947 |
| Flex | 13 |
| Nstereo | 0.308 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.878 |
| Fsp3 | 2.064 |
| Mce-18 | 0.235 |
| Natural product-likeness | 14 |
| Alarm nmr | 0.258 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |