| General Information | |
|---|---|
| ZINC ID | ZINC000028822120 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cccc(OC)c2OC)c(O)c1 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.486 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 26 |
| LogP | 6.73 |
| Activity (Ki) in nM | 7.762 |
| Polar Surface Area (PSA) | 38.69 |
| 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 | 0.887 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.47 |
| Xlogp3 | 7.52 |
| Wlogp | 6.32 |
| Mlogp | 4.44 |
| Silicos-it log p | 6.37 |
| Consensus log p | 5.83 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 0.000104 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -8.17 |
| Ali solubility (mg/ml) | 0.00000243 |
| Ali solubility (mol/l) | 6.80E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.00000585 |
| Silicos-it solubility (mol/l) | 1.64E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.14 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.357 |
| Logd | 4.876 |
| Logp | 7.101 |
| F (20%) | 0.988 |
| F (30%) | 0.957 |
| Mdck | 1.05E-05 |
| Ppb | 0.9945 |
| Vdss | 2.679 |
| Fu | 0.0118 |
| Cyp1a2-inh | 0.772 |
| Cyp1a2-sub | 0.93 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.28 |
| Cl | 5.689 |
| T12 | 0.069 |
| H-ht | 0.021 |
| Dili | 0.187 |
| Roa | 0.07 |
| Fdamdd | 0.056 |
| Skinsen | 0.932 |
| Ec | 0.018 |
| Ei | 0.912 |
| Respiratory | 0.223 |
| Bcf | 2.087 |
| Igc50 | 5.325 |
| Lc50 | 6.477 |
| Lc50dm | 6.655 |
| Nr-ar | 0.458 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.732 |
| Nr-er | 0.463 |
| Nr-er-lbd | 0.837 |
| Nr-ppar-gamma | 0.423 |
| Sr-are | 0.798 |
| Sr-atad5 | 0.083 |
| Sr-hse | 0.12 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.292 |
| Vol | 399.803 |
| Dense | 0.891 |
| Flex | 0.75 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.534 |
| Synth | 2.254 |
| Fsp3 | 0.478 |
| Mce-18 | 15 |
| Natural product-likeness | 0.425 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |