| General Information | |
|---|---|
| ZINC ID | ZINC000028706803 |
| Molecular Weight (Da) | 272 |
| SMILES | COC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C16O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 76.192 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 3.641 |
| Activity (Ki) in nM | 4466.836 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 0.936176 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.19 |
| Ilogp | 2.98 |
| Xlogp3 | 3.42 |
| Wlogp | 3.17 |
| Mlogp | 2.72 |
| Silicos-it log p | 3.44 |
| Consensus log p | 3.15 |
| Esol log s | -3.93 |
| Esol solubility (mg/ml) | 3.21E-02 |
| Esol solubility (mol/l) | 1.18E-04 |
| Esol class | Soluble |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 8.57E-03 |
| Ali solubility (mol/l) | 3.15E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.62 |
| Silicos-it solubility (mg/ml) | 6.61E-03 |
| Silicos-it solubility (mol/l) | 2.43E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 0 |
| Synthetic accessibility | 2.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.355 |
| Logd | 3.215 |
| Logp | 4.154 |
| F (20%) | 0.098 |
| F (30%) | 0.105 |
| Mdck | 1.53E-05 |
| Ppb | 0.9919 |
| Vdss | 0.45 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.954 |
| Cyp1a2-sub | 0.895 |
| Cyp2c19-inh | 0.8 |
| Cyp2c19-sub | 0.066 |
| Cl | 6.849 |
| T12 | 0.78 |
| H-ht | 0.051 |
| Dili | 0.905 |
| Roa | 0.039 |
| Fdamdd | 0.235 |
| Skinsen | 0.104 |
| Ec | 0.004 |
| Ei | 0.778 |
| Respiratory | 0.306 |
| Bcf | 0.587 |
| Igc50 | 4.304 |
| Lc50 | 4.602 |
| Lc50dm | 5.243 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.032 |
| Nr-er | 0.631 |
| Nr-er-lbd | 0.516 |
| Nr-ppar-gamma | 0.874 |
| Sr-are | 0.343 |
| Sr-atad5 | 0.437 |
| Sr-hse | 0.76 |
| Sr-mmp | 0.741 |
| Sr-p53 | 0.633 |
| Vol | 284.885 |
| Dense | 0.955 |
| Flex | 13 |
| Nstereo | 0.231 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.824 |
| Fsp3 | 2.123 |
| Mce-18 | 0.188 |
| Natural product-likeness | 14 |
| Alarm nmr | 0.203 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |