| General Information | |
|---|---|
| ZINC ID | ZINC000028710494 |
| Molecular Weight (Da) | 368 |
| SMILES | CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12 |
| Molecular Formula | C26O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.471 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.819 |
| Activity (Ki) in nM | 6.166 |
| Polar Surface Area (PSA) | 26.3 |
| 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 | 1.138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.06 |
| Xlogp3 | 7.53 |
| Wlogp | 6.79 |
| Mlogp | 4.96 |
| Silicos-it log p | 7.08 |
| Consensus log p | 6.08 |
| Esol log s | -6.93 |
| Esol solubility (mg/ml) | 0.0000428 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -7.92 |
| Ali solubility (mg/ml) | 0.00000446 |
| Ali solubility (mol/l) | 1.21E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.91 |
| Silicos-it solubility (mg/ml) | 4.55E-08 |
| Silicos-it solubility (mol/l) | 1.24E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.2 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.493 |
| Logd | 4.995 |
| Logp | 6.932 |
| F (20%) | 0.971 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 100.22% |
| Vdss | 0.697 |
| Fu | 0.41% |
| Cyp1a2-inh | 0.838 |
| Cyp1a2-sub | 0.196 |
| Cyp2c19-inh | 0.817 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.733 |
| T12 | 0.015 |
| H-ht | 0.034 |
| Dili | 0.941 |
| Roa | 0.15 |
| Fdamdd | 0.103 |
| Skinsen | 0.856 |
| Ec | 0.003 |
| Ei | 0.979 |
| Respiratory | 0.085 |
| Bcf | 1.732 |
| Igc50 | 5.559 |
| Lc50 | 6.069 |
| Lc50dm | 6.567 |
| Nr-ar | 0.139 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.843 |
| Nr-aromatase | 0.762 |
| Nr-er | 0.721 |
| Nr-er-lbd | 0.583 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.87 |
| Sr-atad5 | 0.846 |
| Sr-hse | 0.082 |
| Sr-mmp | 0.802 |
| Sr-p53 | 0.208 |
| Vol | 412.606 |
| Dense | 0.892 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.265 |
| Synth | 1.918 |
| Fsp3 | 0.192 |
| Mce-18 | 20 |
| Natural product-likeness | -0.351 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |