| General Information | |
|---|---|
| ZINC ID | ZINC000028710492 |
| Molecular Weight (Da) | 354 |
| SMILES | CCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12 |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.87 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.363 |
| Activity (Ki) in nM | 47.863 |
| 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 | 1.12 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.85 |
| Xlogp3 | 6.99 |
| Wlogp | 6.4 |
| Mlogp | 4.75 |
| Silicos-it log p | 6.68 |
| Consensus log p | 5.73 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.0000904 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.36 |
| Ali solubility (mg/ml) | 0.0000156 |
| Ali solubility (mol/l) | 0.00000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.51 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 3.07E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.5 |
| 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 | 2.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.404 |
| Logd | 4.86 |
| Logp | 6.48 |
| F (20%) | 0.967 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 100.28% |
| Vdss | 0.669 |
| Fu | 0.44% |
| Cyp1a2-inh | 0.878 |
| Cyp1a2-sub | 0.202 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.063 |
| Cl | 6.007 |
| T12 | 0.019 |
| H-ht | 0.035 |
| Dili | 0.939 |
| Roa | 0.153 |
| Fdamdd | 0.106 |
| Skinsen | 0.815 |
| Ec | 0.003 |
| Ei | 0.979 |
| Respiratory | 0.084 |
| Bcf | 1.843 |
| Igc50 | 5.447 |
| Lc50 | 6.071 |
| Lc50dm | 6.568 |
| Nr-ar | 0.158 |
| Nr-ar-lbd | 0.074 |
| Nr-ahr | 0.86 |
| Nr-aromatase | 0.787 |
| Nr-er | 0.756 |
| Nr-er-lbd | 0.643 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.876 |
| Sr-atad5 | 0.867 |
| Sr-hse | 0.063 |
| Sr-mmp | 0.827 |
| Sr-p53 | 0.251 |
| Vol | 395.31 |
| Dense | 0.896 |
| Flex | 0.261 |
| 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 | 0.296 |
| Synth | 1.89 |
| Fsp3 | 0.16 |
| Mce-18 | 20 |
| Natural product-likeness | -0.419 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |