| General Information | |
|---|---|
| ZINC ID | ZINC000005821099 |
| Molecular Weight (Da) | 316 |
| SMILES | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21 |
| Molecular Formula | C20O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.688 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 4.52 |
| Activity (Ki) in nM | 263.027 |
| 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 | 0.74484396 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.35 |
| Xlogp3 | 5.65 |
| Wlogp | 4.75 |
| Mlogp | 3.29 |
| Silicos-it log p | 5 |
| Consensus log p | 4.41 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.00162 |
| Esol solubility (mol/l) | 0.00000512 |
| Esol class | Moderately |
| Ali log s | -6.39 |
| Ali solubility (mg/ml) | 0.000129 |
| Ali solubility (mol/l) | 0.0000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.68 |
| Silicos-it solubility (mg/ml) | 0.000661 |
| Silicos-it solubility (mol/l) | 0.00000209 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.22 |
| Lipinski number of violations | 0 |
| 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 | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.517 |
| Logd | 4.685 |
| Logp | 5.547 |
| F (20%) | 0.996 |
| F (30%) | 0.994 |
| Mdck | 1.86E-05 |
| Ppb | 0.9868 |
| Vdss | 1.037 |
| Fu | 0.0205 |
| Cyp1a2-inh | 0.304 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.808 |
| Cl | 5.112 |
| T12 | 0.326 |
| H-ht | 0.752 |
| Dili | 0.26 |
| Roa | 0.227 |
| Fdamdd | 0.923 |
| Skinsen | 0.235 |
| Ec | 0.005 |
| Ei | 0.172 |
| Respiratory | 0.888 |
| Bcf | 1.215 |
| Igc50 | 4.865 |
| Lc50 | 5.587 |
| Lc50dm | 5.246 |
| Nr-ar | 0.093 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.842 |
| Nr-aromatase | 0.635 |
| Nr-er | 0.533 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.962 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.526 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.902 |
| Vol | 344.632 |
| Dense | 0.918 |
| Flex | 0.235 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.815 |
| Synth | 3.365 |
| Fsp3 | 0.65 |
| Mce-18 | 63.909 |
| Natural product-likeness | 2.114 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |