| General Information | |
|---|---|
| ZINC ID | ZINC000095579796 |
| Molecular Weight (Da) | 336 |
| SMILES | CCCCCc1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1 |
| Molecular Formula | C22O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.638 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 6.516 |
| Activity (Ki) in nM | 1621.81 |
| Polar Surface Area (PSA) | 50.44 |
| 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 | 1.13752484 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.64 |
| Xlogp3 | 6.27 |
| Wlogp | 5.13 |
| Mlogp | 4.11 |
| Silicos-it log p | 6.42 |
| Consensus log p | 5.11 |
| Esol log s | -5.95 |
| Esol solubility (mg/ml) | 0.000374 |
| Esol solubility (mol/l) | 0.00000111 |
| Esol class | Moderately |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 0.0000257 |
| Ali solubility (mol/l) | 7.64E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.00000161 |
| Silicos-it solubility (mol/l) | 4.78E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.9 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.498 |
| Logd | 4.567 |
| Logp | 5.96 |
| F (20%) | 0.803 |
| F (30%) | 0.995 |
| Mdck | - |
| Ppb | 100.30% |
| Vdss | 0.518 |
| Fu | 0.63% |
| Cyp1a2-inh | 0.735 |
| Cyp1a2-sub | 0.815 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.115 |
| Cl | 4.731 |
| T12 | 0.215 |
| H-ht | 0.495 |
| Dili | 0.912 |
| Roa | 0.546 |
| Fdamdd | 0.89 |
| Skinsen | 0.71 |
| Ec | 0.004 |
| Ei | 0.903 |
| Respiratory | 0.047 |
| Bcf | 2.501 |
| Igc50 | 5.254 |
| Lc50 | 5.642 |
| Lc50dm | 5.7 |
| Nr-ar | 0.182 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.763 |
| Nr-aromatase | 0.6 |
| Nr-er | 0.656 |
| Nr-er-lbd | 0.357 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.703 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.238 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.583 |
| Vol | 368.678 |
| Dense | 0.912 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.501 |
| Synth | 2.321 |
| Fsp3 | 0.318 |
| Mce-18 | 17 |
| Natural product-likeness | 0.517 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |