| General Information | |
|---|---|
| ZINC ID | ZINC000028710495 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12 |
| Molecular Formula | C27O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.072 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.276 |
| Activity (Ki) in nM | 660.693 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.1572293 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.37 |
| Xlogp3 | 8.07 |
| Wlogp | 7.18 |
| Mlogp | 5.16 |
| Silicos-it log p | 7.48 |
| Consensus log p | 6.45 |
| Esol log s | -7.28 |
| Esol solubility (mg/ml) | 0.0000202 |
| Esol solubility (mol/l) | 5.27E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.48 |
| Ali solubility (mg/ml) | 0.00000127 |
| Ali solubility (mol/l) | 3.33E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.3 |
| Silicos-it solubility (mg/ml) | 1.91E-08 |
| Silicos-it solubility (mol/l) | 4.99E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.9 |
| 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 | 3 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.54 |
| Logd | 5.104 |
| Logp | 7.331 |
| F (20%) | 0.975 |
| F (30%) | 0.999 |
| Mdck | 8.21E-06 |
| Ppb | 1.0022 |
| Vdss | 0.725 |
| Fu | 0.004 |
| Cyp1a2-inh | 0.786 |
| Cyp1a2-sub | 0.19 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.615 |
| T12 | 0.013 |
| H-ht | 0.033 |
| Dili | 0.944 |
| Roa | 0.142 |
| Fdamdd | 0.104 |
| Skinsen | 0.887 |
| Ec | 0.003 |
| Ei | 0.98 |
| Respiratory | 0.087 |
| Bcf | 1.635 |
| Igc50 | 5.669 |
| Lc50 | 6.063 |
| Lc50dm | 6.564 |
| Nr-ar | 0.119 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.812 |
| Nr-aromatase | 0.734 |
| Nr-er | 0.694 |
| Nr-er-lbd | 0.522 |
| Nr-ppar-gamma | 0.031 |
| Sr-are | 0.863 |
| Sr-atad5 | 0.815 |
| Sr-hse | 0.1 |
| Sr-mmp | 0.776 |
| Sr-p53 | 0.172 |
| Vol | 429.902 |
| Dense | 0.889 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.238 |
| Synth | 1.95 |
| Fsp3 | 0.222 |
| Mce-18 | 20 |
| Natural product-likeness | -0.302 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |