| General Information | |
|---|---|
| ZINC ID | ZINC000013765601 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2 |
| Molecular Formula | C25H34O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.449 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.477 |
| Activity (Ki) in nM | 0.0562 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 1.007 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.51 |
| Xlogp3 | 6.82 |
| Wlogp | 6.17 |
| Mlogp | 4.2 |
| Silicos-it log p | 6.83 |
| Consensus log p | 5.71 |
| Esol log s | -6.36 |
| Esol solubility (mg/ml) | 0.000166 |
| Esol solubility (mol/l) | 0.00000043 |
| Esol class | Poorly sol |
| Ali log s | -7.67 |
| Ali solubility (mg/ml) | 0.00000814 |
| Ali solubility (mol/l) | 2.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000294 |
| Silicos-it solubility (mol/l) | 7.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.79 |
| 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 | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.149 |
| Logd | 4.602 |
| Logp | 7.267 |
| F (20%) | 0.997 |
| F (30%) | 0.97 |
| Mdck | - |
| Ppb | 100.04% |
| Vdss | 4.75 |
| Fu | 1.55% |
| Cyp1a2-inh | 0.37 |
| Cyp1a2-sub | 0.684 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.104 |
| Cl | 3.706 |
| T12 | 0.063 |
| H-ht | 0.113 |
| Dili | 0.49 |
| Roa | 0.076 |
| Fdamdd | 0.649 |
| Skinsen | 0.185 |
| Ec | 0.003 |
| Ei | 0.305 |
| Respiratory | 0.639 |
| Bcf | 2.58 |
| Igc50 | 5.293 |
| Lc50 | 6.145 |
| Lc50dm | 5.822 |
| Nr-ar | 0.13 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.317 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.545 |
| Nr-er-lbd | 0.878 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.862 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.818 |
| Sr-mmp | 0.978 |
| Sr-p53 | 0.868 |
| Vol | 425.839 |
| Dense | 0.898 |
| Flex | 0.438 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.543 |
| Synth | 2.8 |
| Fsp3 | 0.52 |
| Mce-18 | 45.158 |
| Natural product-likeness | 1.212 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |