| General Information | |
|---|---|
| ZINC ID | ZINC000095574669 |
| Molecular Weight (Da) | 338 |
| SMILES | CCCCCc1cc(O)c2cc(Cc3cccc(O)c3)c(=O)oc2c1 |
| Molecular Formula | C21O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.291 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 5.762 |
| Activity (Ki) in nM | 5128.614 |
| Polar Surface Area (PSA) | 70.67 |
| 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 | 1.10165071 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.15 |
| Xlogp3 | 5.55 |
| Wlogp | 4.53 |
| Mlogp | 3.3 |
| Silicos-it log p | 5.41 |
| Consensus log p | 4.39 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 1.04E-03 |
| Esol solubility (mol/l) | 3.07E-06 |
| Esol class | Moderately |
| Ali log s | -6.79 |
| Ali solubility (mg/ml) | 5.43E-05 |
| Ali solubility (mol/l) | 1.61E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.36 |
| Silicos-it solubility (mg/ml) | 1.49E-05 |
| Silicos-it solubility (mol/l) | 4.40E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.42 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.316 |
| Logd | 4.133 |
| Logp | 4.972 |
| F (20%) | 0.998 |
| F (30%) | 0.999 |
| Mdck | 1.86E-05 |
| Ppb | 0.9974 |
| Vdss | 0.421 |
| Fu | 0.0081 |
| Cyp1a2-inh | 0.927 |
| Cyp1a2-sub | 0.628 |
| Cyp2c19-inh | 0.97 |
| Cyp2c19-sub | 0.07 |
| Cl | 6.999 |
| T12 | 0.572 |
| H-ht | 0.344 |
| Dili | 0.886 |
| Roa | 0.657 |
| Fdamdd | 0.893 |
| Skinsen | 0.923 |
| Ec | 0.003 |
| Ei | 0.909 |
| Respiratory | 0.06 |
| Bcf | 1.883 |
| Igc50 | 5.294 |
| Lc50 | 5.578 |
| Lc50dm | 5.676 |
| Nr-ar | 0.074 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.847 |
| Nr-aromatase | 0.651 |
| Nr-er | 0.891 |
| Nr-er-lbd | 0.815 |
| Nr-ppar-gamma | 0.97 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.105 |
| Sr-hse | 0.632 |
| Sr-mmp | 0.974 |
| Sr-p53 | 0.862 |
| Vol | 360.172 |
| Dense | 0.939 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.512 |
| Fsp3 | 2.396 |
| Mce-18 | 0.286 |
| Natural product-likeness | 17 |
| Alarm nmr | 0.878 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |