| General Information | |
|---|---|
| ZINC ID | ZINC000013814022 |
| Molecular Weight (Da) | 324 |
| SMILES | CCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(CO)cc1-2 |
| Molecular Formula | C22O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.952 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 5.376 |
| Activity (Ki) in nM | 67.608 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.87924158 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.81 |
| Xlogp3 | 5.55 |
| Wlogp | 5.29 |
| Mlogp | 4.18 |
| Silicos-it log p | 6.09 |
| Consensus log p | 4.98 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00114 |
| Esol solubility (mol/l) | 0.00000351 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.000382 |
| Ali solubility (mol/l) | 0.00000118 |
| Ali class | Moderately |
| Silicos-it logsw | -7.52 |
| Silicos-it solubility (mg/ml) | 0.00000989 |
| Silicos-it solubility (mol/l) | 3.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.34 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.185 |
| Logd | 4.403 |
| Logp | 6.205 |
| F (20%) | 0.942 |
| F (30%) | 0.941 |
| Mdck | 1.19E-05 |
| Ppb | 0.9944 |
| Vdss | 3.006 |
| Fu | 0.0219 |
| Cyp1a2-inh | 0.433 |
| Cyp1a2-sub | 0.828 |
| Cyp2c19-inh | 0.641 |
| Cyp2c19-sub | 0.146 |
| Cl | 5.153 |
| T12 | 0.079 |
| H-ht | 0.243 |
| Dili | 0.464 |
| Roa | 0.097 |
| Fdamdd | 0.424 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.115 |
| Respiratory | 0.038 |
| Bcf | 3.343 |
| Igc50 | 4.998 |
| Lc50 | 5.872 |
| Lc50dm | 5.714 |
| Nr-ar | 0.062 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.788 |
| Nr-er | 0.551 |
| Nr-er-lbd | 0.863 |
| Nr-ppar-gamma | 0.614 |
| Sr-are | 0.703 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.134 |
| Sr-mmp | 0.934 |
| Sr-p53 | 0.358 |
| Vol | 365.16 |
| Dense | 0.888 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.799 |
| Synth | 2.632 |
| Fsp3 | 0.455 |
| Mce-18 | 43.312 |
| Natural product-likeness | 0.784 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |