| General Information | |
|---|---|
| ZINC ID | ZINC000028710496 |
| Molecular Weight (Da) | 402 |
| SMILES | O=C(c1cccc2ccccc12)c1ccc(OCCc2ccccc2)c2ccccc12 |
| Molecular Formula | C29O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.364 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 6.939 |
| Activity (Ki) in nM | 1995.262 |
| 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 | 1.06806874 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 26 |
| Fraction csp3 | 0.07 |
| Ilogp | 3.92 |
| Xlogp3 | 7.69 |
| Wlogp | 6.85 |
| Mlogp | 5.34 |
| Silicos-it log p | 7.35 |
| Consensus log p | 6.23 |
| Esol log s | -7.4 |
| Esol solubility (mg/ml) | 0.0000158 |
| Esol solubility (mol/l) | 3.94E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.08 |
| Ali solubility (mg/ml) | 0.00000332 |
| Ali solubility (mol/l) | 8.25E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.2 |
| Silicos-it solubility (mg/ml) | 2.54E-09 |
| Silicos-it solubility (mol/l) | 6.31E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.3 |
| 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 | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.484 |
| Logd | 4.929 |
| Logp | 6.666 |
| F (20%) | 0.999 |
| F (30%) | 0.998 |
| Mdck | 1.08E-05 |
| Ppb | 1.0208 |
| Vdss | 0.437 |
| Fu | 0.0025 |
| Cyp1a2-inh | 0.926 |
| Cyp1a2-sub | 0.177 |
| Cyp2c19-inh | 0.835 |
| Cyp2c19-sub | 0.057 |
| Cl | 6.552 |
| T12 | 0.017 |
| H-ht | 0.039 |
| Dili | 0.919 |
| Roa | 0.106 |
| Fdamdd | 0.396 |
| Skinsen | 0.913 |
| Ec | 0.003 |
| Ei | 0.974 |
| Respiratory | 0.064 |
| Bcf | 2.078 |
| Igc50 | 5.523 |
| Lc50 | 6.003 |
| Lc50dm | 6.67 |
| Nr-ar | 0.34 |
| Nr-ar-lbd | 0.256 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.742 |
| Nr-er | 0.92 |
| Nr-er-lbd | 0.65 |
| Nr-ppar-gamma | 0.048 |
| Sr-are | 0.893 |
| Sr-atad5 | 0.966 |
| Sr-hse | 0.067 |
| Sr-mmp | 0.84 |
| Sr-p53 | 0.237 |
| Vol | 448.028 |
| Dense | 0.898 |
| Flex | 0.207 |
| 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 | 0.291 |
| Synth | 1.937 |
| Fsp3 | 0.069 |
| Mce-18 | 24 |
| Natural product-likeness | -0.355 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |